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/RNA-3d25ed21/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-3d25ed21/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/RNA-3d25ed21/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-3d25ed21/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/RNA-3d25ed21/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-3d25ed21/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/RNA-3d25ed21/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-3d25ed21/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/RNA-3d25ed21/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-3d25ed21/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/RNA-3d25ed21/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-3d25ed21/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/RNA-3d25ed21/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-3d25ed21/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/RNA-3d25ed21/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-3d25ed21/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/RNA-3d25ed21/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-3d25ed21/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/RNA-3d25ed21/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-3d25ed21/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_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: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. 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: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. 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: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_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: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. 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: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_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: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_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: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. 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: -253.337517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.337517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.098566 (E_RNA) where: Base-Base interactions energy: -165.370 where: short stacking energy: -67.786 Base-Backbone interact. energy: -0.045 local terms energy: -94.683791 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 6.761 (S_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: -300.009430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.009430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.571029 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -78.112 Base-Backbone interact. energy: -0.063 local terms energy: -99.307943 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 2.562 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -273.617739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.617739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.401845 (E_RNA) where: Base-Base interactions energy: -196.806 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.906 local terms energy: -89.689925 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -10.688 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 13.784 (S_DIST_RNA) chem. 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: -233.995721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.995721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.043098 (E_RNA) where: Base-Base interactions energy: -144.996 where: short stacking energy: -65.864 Base-Backbone interact. energy: -0.177 local terms energy: -93.869468 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -257.631203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.631203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.854084 (E_RNA) where: Base-Base interactions energy: -168.567 where: short stacking energy: -64.733 Base-Backbone interact. energy: -0.193 local terms energy: -92.093266 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -294.056637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.056637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.539661 (E_RNA) where: Base-Base interactions energy: -201.223 where: short stacking energy: -78.624 Base-Backbone interact. energy: 0.518 local terms energy: -94.834497 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -237.795017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.795017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.003710 (E_RNA) where: Base-Base interactions energy: -148.909 where: short stacking energy: -63.396 Base-Backbone interact. energy: 1.563 local terms energy: -98.657895 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 8.209 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -210.457254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.457254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.308978 (E_RNA) where: Base-Base interactions energy: -138.788 where: short stacking energy: -56.090 Base-Backbone interact. energy: -0.077 local terms energy: -78.444333 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 6.852 (S_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: -229.684334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.684334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.214096 (E_RNA) where: Base-Base interactions energy: -154.159 where: short stacking energy: -68.187 Base-Backbone interact. energy: -0.176 local terms energy: -87.878967 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 12.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -198.958168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.958168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.481045 (E_RNA) where: Base-Base interactions energy: -136.911 where: short stacking energy: -62.360 Base-Backbone interact. energy: -0.270 local terms energy: -66.300225 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -9.702 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -252.734399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.734399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.734629 (E_RNA) where: Base-Base interactions energy: -154.773 where: short stacking energy: -71.591 Base-Backbone interact. energy: -0.172 local terms energy: -102.789137 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 5.000 (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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -323.433329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.433329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.426927 (E_RNA) where: Base-Base interactions energy: -217.424 where: short stacking energy: -94.853 Base-Backbone interact. energy: -0.784 local terms energy: -108.218801 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -285.539684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.539684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.280870 (E_RNA) where: Base-Base interactions energy: -197.799 where: short stacking energy: -90.903 Base-Backbone interact. energy: -0.415 local terms energy: -100.066750 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 12.741 (S_DIST_RNA) chem. 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: -272.186576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.186576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.109229 (E_RNA) where: Base-Base interactions energy: -187.308 where: short stacking energy: -70.325 Base-Backbone interact. energy: -1.017 local terms energy: -87.784796 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -11.124 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. 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: -257.478700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.478700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.566781 (E_RNA) where: Base-Base interactions energy: -169.279 where: short stacking energy: -67.372 Base-Backbone interact. energy: -0.195 local terms energy: -95.093104 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 7.088 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -348.713196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.713196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.877708 (E_RNA) where: Base-Base interactions energy: -235.900 where: short stacking energy: -101.453 Base-Backbone interact. energy: -0.116 local terms energy: -112.861714 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -33.459 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -312.755670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.755670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.339301 (E_RNA) where: Base-Base interactions energy: -212.562 where: short stacking energy: -89.881 Base-Backbone interact. energy: -0.566 local terms energy: -104.210756 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -301.390147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.390147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.804051 (E_RNA) where: Base-Base interactions energy: -221.390 where: short stacking energy: -99.409 Base-Backbone interact. energy: 0.251 local terms energy: -95.665434 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 15.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -226.669921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.669921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.458999 (E_RNA) where: Base-Base interactions energy: -141.078 where: short stacking energy: -59.650 Base-Backbone interact. energy: -0.965 local terms energy: -90.416455 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -314.413951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.413951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.614835 (E_RNA) where: Base-Base interactions energy: -211.995 where: short stacking energy: -89.392 Base-Backbone interact. energy: -0.547 local terms energy: -102.072527 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -28.375 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: 4 Temperature: 0.900000 Total energy: -325.548230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.548230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.686804 (E_RNA) where: Base-Base interactions energy: -213.665 where: short stacking energy: -91.681 Base-Backbone interact. energy: -1.510 local terms energy: -113.511887 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 3.139 (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: 4 Temperature: 0.950000 Total energy: -266.258698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.258698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.473311 (E_RNA) where: Base-Base interactions energy: -169.824 where: short stacking energy: -78.291 Base-Backbone interact. energy: 1.142 local terms energy: -102.790715 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -284.475951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.475951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.078610 (E_RNA) where: Base-Base interactions energy: -195.704 where: short stacking energy: -78.609 Base-Backbone interact. energy: -0.298 local terms energy: -92.077191 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -276.030516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.030516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.687719 (E_RNA) where: Base-Base interactions energy: -192.134 where: short stacking energy: -85.217 Base-Backbone interact. energy: -0.357 local terms energy: -95.197299 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 11.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -360.547635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.547635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.553217 (E_RNA) where: Base-Base interactions energy: -256.457 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.015 local terms energy: -104.080494 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -33.149 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -255.590626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.590626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.693741 (E_RNA) where: Base-Base interactions energy: -177.106 where: short stacking energy: -73.056 Base-Backbone interact. energy: -0.020 local terms energy: -81.567957 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 3.103 (S_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: -314.036569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.036569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.367543 (E_RNA) where: Base-Base interactions energy: -222.081 where: short stacking energy: -92.750 Base-Backbone interact. energy: -0.005 local terms energy: -107.281379 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 15.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -341.266441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.266441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.555929 (E_RNA) where: Base-Base interactions energy: -228.253 where: short stacking energy: -95.434 Base-Backbone interact. energy: -0.017 local terms energy: -113.285477 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -33.662 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -315.775839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.775839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.884310 (E_RNA) where: Base-Base interactions energy: -221.935 where: short stacking energy: -89.285 Base-Backbone interact. energy: -0.135 local terms energy: -93.814101 where: bonds (distance) C4'-P energy: -9.661 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -28.265 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -247.010344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.010344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.667450 (E_RNA) where: Base-Base interactions energy: -160.935 where: short stacking energy: -79.181 Base-Backbone interact. energy: -0.144 local terms energy: -90.588593 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -337.132784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.132784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.512387 (E_RNA) where: Base-Base interactions energy: -224.231 where: short stacking energy: -98.747 Base-Backbone interact. energy: 0.210 local terms energy: -114.491361 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -299.602837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.602837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.126653 (E_RNA) where: Base-Base interactions energy: -197.559 where: short stacking energy: -70.473 Base-Backbone interact. energy: -0.466 local terms energy: -107.101610 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 5.524 (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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -260.989085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.989085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.422208 (E_RNA) where: Base-Base interactions energy: -165.064 where: short stacking energy: -78.765 Base-Backbone interact. energy: 0.525 local terms energy: -103.882638 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -20.889 Dist. restrs. and SS energy: 7.433 (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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -368.145218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.145218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.319816 (E_RNA) where: Base-Base interactions energy: -246.309 where: short stacking energy: -107.256 Base-Backbone interact. energy: -0.364 local terms energy: -121.646788 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -36.255 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: 5 Temperature: 1.100000 Total energy: -266.105593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.105593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.504503 (E_RNA) where: Base-Base interactions energy: -178.304 where: short stacking energy: -83.438 Base-Backbone interact. energy: -0.526 local terms energy: -99.675022 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 12.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -308.682003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.682003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.169865 (E_RNA) where: Base-Base interactions energy: -213.731 where: short stacking energy: -85.984 Base-Backbone interact. energy: -0.097 local terms energy: -109.342078 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 14.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -251.004181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.004181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.000033 (E_RNA) where: Base-Base interactions energy: -169.868 where: short stacking energy: -69.166 Base-Backbone interact. energy: -0.036 local terms energy: -85.095664 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 3.996 (S_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: -340.565103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.565103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.828263 (E_RNA) where: Base-Base interactions energy: -227.637 where: short stacking energy: -99.103 Base-Backbone interact. energy: -0.580 local terms energy: -112.611509 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -29.306 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: 5 Temperature: 1.300000 Total energy: -348.261094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.261094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.894629 (E_RNA) where: Base-Base interactions energy: -239.347 where: short stacking energy: -111.079 Base-Backbone interact. energy: -1.288 local terms energy: -108.260232 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -35.634 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -257.464658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.464658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.770028 (E_RNA) where: Base-Base interactions energy: -176.565 where: short stacking energy: -73.477 Base-Backbone interact. energy: -0.342 local terms energy: -83.862429 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 3.305 (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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -338.282284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.282284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.612550 (E_RNA) where: Base-Base interactions energy: -227.573 where: short stacking energy: -96.513 Base-Backbone interact. energy: -0.139 local terms energy: -111.900848 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -291.744971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.744971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.326438 (E_RNA) where: Base-Base interactions energy: -194.853 where: short stacking energy: -76.993 Base-Backbone interact. energy: -0.041 local terms energy: -103.432015 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -380.515614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.515614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.589563 (E_RNA) where: Base-Base interactions energy: -260.921 where: short stacking energy: -116.139 Base-Backbone interact. energy: 1.427 local terms energy: -121.095850 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -36.926 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -257.814623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.814623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.752451 (E_RNA) where: Base-Base interactions energy: -166.081 where: short stacking energy: -75.569 Base-Backbone interact. energy: -0.008 local terms energy: -94.663689 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -330.831523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.831523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.071964 (E_RNA) where: Base-Base interactions energy: -238.249 where: short stacking energy: -98.991 Base-Backbone interact. energy: -0.006 local terms energy: -106.817318 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 14.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -270.033887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.033887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.404149 (E_RNA) where: Base-Base interactions energy: -182.464 where: short stacking energy: -76.986 Base-Backbone interact. energy: -0.342 local terms energy: -99.598152 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 12.370 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -344.742777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.742777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.986542 (E_RNA) where: Base-Base interactions energy: -239.306 where: short stacking energy: -108.056 Base-Backbone interact. energy: -0.326 local terms energy: -105.354589 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -34.297 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -299.247695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.247695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.696257 (E_RNA) where: Base-Base interactions energy: -207.576 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.234 local terms energy: -91.885596 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -294.855852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.855852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.891377 (E_RNA) where: Base-Base interactions energy: -193.001 where: short stacking energy: -90.969 Base-Backbone interact. energy: -0.089 local terms energy: -103.801706 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -302.629979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.629979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.263288 (E_RNA) where: Base-Base interactions energy: -206.512 where: short stacking energy: -90.887 Base-Backbone interact. energy: 0.787 local terms energy: -98.537575 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -344.727349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.727349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.722410 (E_RNA) where: Base-Base interactions energy: -234.900 where: short stacking energy: -96.037 Base-Backbone interact. energy: 0.124 local terms energy: -111.946438 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -387.075239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.075239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.190150 (E_RNA) where: Base-Base interactions energy: -267.277 where: short stacking energy: -114.164 Base-Backbone interact. energy: 0.116 local terms energy: -120.029321 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -290.662765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.662765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.946859 (E_RNA) where: Base-Base interactions energy: -194.961 where: short stacking energy: -76.483 Base-Backbone interact. energy: -0.041 local terms energy: -101.945188 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 6.284 (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: 7 Temperature: 1.050000 Total energy: -344.749306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.749306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.023926 (E_RNA) where: Base-Base interactions energy: -245.047 where: short stacking energy: -108.533 Base-Backbone interact. energy: -0.043 local terms energy: -114.933974 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 15.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -262.270404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.270404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.924518 (E_RNA) where: Base-Base interactions energy: -160.932 where: short stacking energy: -76.739 Base-Backbone interact. energy: -0.035 local terms energy: -103.957501 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -351.928787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.928787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.396327 (E_RNA) where: Base-Base interactions energy: -241.946 where: short stacking energy: -111.676 Base-Backbone interact. energy: -0.630 local terms energy: -109.820217 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -34.788 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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -264.546857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.546857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.956246 (E_RNA) where: Base-Base interactions energy: -175.423 where: short stacking energy: -78.106 Base-Backbone interact. energy: -0.258 local terms energy: -101.274903 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 12.409 (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: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -318.572677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.572677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.811126 (E_RNA) where: Base-Base interactions energy: -208.158 where: short stacking energy: -91.739 Base-Backbone interact. energy: -0.120 local terms energy: -110.533600 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -322.631746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.631746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.235544 (E_RNA) where: Base-Base interactions energy: -223.222 where: short stacking energy: -99.548 Base-Backbone interact. energy: -0.003 local terms energy: -100.009967 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -293.890262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.890262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.161054 (E_RNA) where: Base-Base interactions energy: -199.666 where: short stacking energy: -93.193 Base-Backbone interact. energy: -0.492 local terms energy: -96.003129 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -381.134078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.134078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.377412 (E_RNA) where: Base-Base interactions energy: -266.634 where: short stacking energy: -112.274 Base-Backbone interact. energy: -0.438 local terms energy: -114.304869 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -33.128 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -334.423000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.423000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.576540 (E_RNA) where: Base-Base interactions energy: -223.457 where: short stacking energy: -100.475 Base-Backbone interact. energy: -0.775 local terms energy: -112.344531 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -331.635777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.635777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.926186 (E_RNA) where: Base-Base interactions energy: -231.130 where: short stacking energy: -99.406 Base-Backbone interact. energy: -0.175 local terms energy: -116.621293 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 16.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -315.785350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.785350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.191089 (E_RNA) where: Base-Base interactions energy: -219.865 where: short stacking energy: -81.548 Base-Backbone interact. energy: -0.012 local terms energy: -97.314487 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -367.225104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.225104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.367376 (E_RNA) where: Base-Base interactions energy: -249.692 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.165 local terms energy: -117.510436 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -265.248889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.248889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.385429 (E_RNA) where: Base-Base interactions energy: -162.107 where: short stacking energy: -76.563 Base-Backbone interact. energy: -0.461 local terms energy: -106.817294 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 4.137 (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: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -348.084761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.084761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.314295 (E_RNA) where: Base-Base interactions energy: -231.717 where: short stacking energy: -102.307 Base-Backbone interact. energy: -0.008 local terms energy: -116.588415 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -270.560261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.560261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.253927 (E_RNA) where: Base-Base interactions energy: -182.283 where: short stacking energy: -69.011 Base-Backbone interact. energy: -0.998 local terms energy: -97.973519 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 10.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -329.259366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.259366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.501873 (E_RNA) where: Base-Base interactions energy: -221.805 where: short stacking energy: -95.689 Base-Backbone interact. energy: -0.239 local terms energy: -107.458237 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -31.013 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: 8 Temperature: 1.350000 Total energy: -313.954015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.954015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.311559 (E_RNA) where: Base-Base interactions energy: -226.167 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.903 local terms energy: -87.241509 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -381.116907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.116907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.199042 (E_RNA) where: Base-Base interactions energy: -256.247 where: short stacking energy: -110.164 Base-Backbone interact. energy: -1.101 local terms energy: -123.850405 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -350.042361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.042361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.472940 (E_RNA) where: Base-Base interactions energy: -244.082 where: short stacking energy: -107.237 Base-Backbone interact. energy: 0.476 local terms energy: -121.866660 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 15.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -325.853180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.853180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.478041 (E_RNA) where: Base-Base interactions energy: -229.536 where: short stacking energy: -91.233 Base-Backbone interact. energy: 0.087 local terms energy: -99.029303 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -380.651200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.651200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.702308 (E_RNA) where: Base-Base interactions energy: -260.875 where: short stacking energy: -113.551 Base-Backbone interact. energy: -0.004 local terms energy: -119.823268 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -282.065568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.065568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.565512 (E_RNA) where: Base-Base interactions energy: -196.648 where: short stacking energy: -75.831 Base-Backbone interact. energy: -0.404 local terms energy: -88.513359 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 3.500 (S_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: 9 Temperature: 1.150000 Total energy: -349.504378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.504378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.654523 (E_RNA) where: Base-Base interactions energy: -232.526 where: short stacking energy: -104.790 Base-Backbone interact. energy: -0.897 local terms energy: -116.231007 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -28.104 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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -252.352690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.352690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.794635 (E_RNA) where: Base-Base interactions energy: -168.648 where: short stacking energy: -70.123 Base-Backbone interact. energy: -1.029 local terms energy: -87.117631 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 4.442 (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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -340.590870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.590870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.756596 (E_RNA) where: Base-Base interactions energy: -231.078 where: short stacking energy: -103.407 Base-Backbone interact. energy: -0.020 local terms energy: -109.658377 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -29.485 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: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -292.512156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.512156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.606240 (E_RNA) where: Base-Base interactions energy: -208.688 where: short stacking energy: -85.454 Base-Backbone interact. energy: -0.915 local terms energy: -97.003384 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 14.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -283.359087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.359087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.948683 (E_RNA) where: Base-Base interactions energy: -194.901 where: short stacking energy: -86.826 Base-Backbone interact. energy: -0.870 local terms energy: -91.177680 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -390.480872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.480872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.854786 (E_RNA) where: Base-Base interactions energy: -262.724 where: short stacking energy: -119.597 Base-Backbone interact. energy: -0.010 local terms energy: -128.120071 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -343.909603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.909603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.455295 (E_RNA) where: Base-Base interactions energy: -239.837 where: short stacking energy: -96.494 Base-Backbone interact. energy: -0.005 local terms energy: -118.613266 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 14.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -368.893040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.893040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.038282 (E_RNA) where: Base-Base interactions energy: -248.832 where: short stacking energy: -109.376 Base-Backbone interact. energy: -0.000 local terms energy: -120.205925 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -36.520 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: 10 Temperature: 1.050000 Total energy: -321.102567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.102567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.441549 (E_RNA) where: Base-Base interactions energy: -214.452 where: short stacking energy: -79.533 Base-Backbone interact. energy: 0.196 local terms energy: -108.185306 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -362.472497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.472497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.987171 (E_RNA) where: Base-Base interactions energy: -243.325 where: short stacking energy: -109.694 Base-Backbone interact. energy: -0.003 local terms energy: -119.659268 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -37.415 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: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -289.553902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.553902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.366920 (E_RNA) where: Base-Base interactions energy: -198.587 where: short stacking energy: -81.930 Base-Backbone interact. energy: 0.444 local terms energy: -94.223761 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -357.614966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.614966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.828230 (E_RNA) where: Base-Base interactions energy: -245.260 where: short stacking energy: -102.820 Base-Backbone interact. energy: -0.003 local terms energy: -112.565555 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -276.320771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.320771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.037800 (E_RNA) where: Base-Base interactions energy: -191.674 where: short stacking energy: -85.351 Base-Backbone interact. energy: -0.253 local terms energy: -86.110648 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -324.884412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.884412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.277979 (E_RNA) where: Base-Base interactions energy: -221.031 where: short stacking energy: -98.522 Base-Backbone interact. energy: 0.430 local terms energy: -104.676637 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -258.547585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.547585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.138005 (E_RNA) where: Base-Base interactions energy: -184.004 where: short stacking energy: -89.674 Base-Backbone interact. energy: -0.078 local terms energy: -92.056872 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 17.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -384.951470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.951470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.174226 (E_RNA) where: Base-Base interactions energy: -266.157 where: short stacking energy: -115.195 Base-Backbone interact. energy: -0.024 local terms energy: -118.993410 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -33.080 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: 11 Temperature: 0.950000 Total energy: -385.679194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.679194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.744101 (E_RNA) where: Base-Base interactions energy: -268.492 where: short stacking energy: -123.027 Base-Backbone interact. energy: -0.277 local terms energy: -116.975473 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -39.218 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: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -334.429081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.429081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.743108 (E_RNA) where: Base-Base interactions energy: -236.801 where: short stacking energy: -90.134 Base-Backbone interact. energy: -0.095 local terms energy: -111.846672 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 14.314 (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: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -383.541745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.541745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.736907 (E_RNA) where: Base-Base interactions energy: -260.537 where: short stacking energy: -120.480 Base-Backbone interact. energy: -0.124 local terms energy: -123.075691 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -312.756872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.756872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.119956 (E_RNA) where: Base-Base interactions energy: -209.338 where: short stacking energy: -89.113 Base-Backbone interact. energy: -0.164 local terms energy: -103.618344 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -24.325 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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -347.849371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.849371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.955693 (E_RNA) where: Base-Base interactions energy: -236.003 where: short stacking energy: -102.524 Base-Backbone interact. energy: -0.042 local terms energy: -111.910499 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -280.188578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.188578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.856456 (E_RNA) where: Base-Base interactions energy: -193.443 where: short stacking energy: -76.972 Base-Backbone interact. energy: -0.231 local terms energy: -90.182545 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -334.259175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.259175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.510092 (E_RNA) where: Base-Base interactions energy: -229.572 where: short stacking energy: -91.196 Base-Backbone interact. energy: -0.029 local terms energy: -104.909878 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -31.698 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: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -298.793473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.793473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.196669 (E_RNA) where: Base-Base interactions energy: -198.108 where: short stacking energy: -75.408 Base-Backbone interact. energy: -0.172 local terms energy: -102.916723 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 2.403 (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: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -267.856913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.856913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.718292 (E_RNA) where: Base-Base interactions energy: -189.428 where: short stacking energy: -75.787 Base-Backbone interact. energy: -0.117 local terms energy: -94.172958 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 15.861 (S_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: 12 Temperature: 0.900000 Total energy: -388.166197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.166197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.298189 (E_RNA) where: Base-Base interactions energy: -263.124 where: short stacking energy: -122.080 Base-Backbone interact. energy: -0.058 local terms energy: -125.116285 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -38.787 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: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -384.460318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.460318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.149173 (E_RNA) where: Base-Base interactions energy: -260.545 where: short stacking energy: -121.508 Base-Backbone interact. energy: 0.400 local terms energy: -125.003881 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -390.276932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.276932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.357280 (E_RNA) where: Base-Base interactions energy: -264.031 where: short stacking energy: -120.015 Base-Backbone interact. energy: -1.201 local terms energy: -125.125216 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -315.469264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.469264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.896497 (E_RNA) where: Base-Base interactions energy: -228.256 where: short stacking energy: -93.298 Base-Backbone interact. energy: -1.417 local terms energy: -100.223956 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 14.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -370.369606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.369606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.384436 (E_RNA) where: Base-Base interactions energy: -257.659 where: short stacking energy: -112.921 Base-Backbone interact. energy: -0.000 local terms energy: -112.725643 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -350.075075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.075075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.075075 (E_RNA) where: Base-Base interactions energy: -245.433 where: short stacking energy: -104.216 Base-Backbone interact. energy: -0.212 local terms energy: -104.430366 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -342.404204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.404204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.565911 (E_RNA) where: Base-Base interactions energy: -227.969 where: short stacking energy: -100.215 Base-Backbone interact. energy: -0.636 local terms energy: -113.960581 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -32.378 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: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -268.422600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.422600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.304735 (E_RNA) where: Base-Base interactions energy: -177.481 where: short stacking energy: -76.334 Base-Backbone interact. energy: -0.229 local terms energy: -91.594845 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -275.808499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.808499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.232667 (E_RNA) where: Base-Base interactions energy: -200.829 where: short stacking energy: -83.207 Base-Backbone interact. energy: -0.091 local terms energy: -89.312927 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 14.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -327.841287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.841287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.912358 (E_RNA) where: Base-Base interactions energy: -226.743 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.114 local terms energy: -101.054958 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -386.039051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.039051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.324134 (E_RNA) where: Base-Base interactions energy: -263.957 where: short stacking energy: -113.138 Base-Backbone interact. energy: -0.567 local terms energy: -121.800054 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -37.481 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: 13 Temperature: 0.950000 Total energy: -385.639458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.639458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.987760 (E_RNA) where: Base-Base interactions energy: -265.372 where: short stacking energy: -123.787 Base-Backbone interact. energy: -0.529 local terms energy: -120.086512 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -374.976965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.976965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.149405 (E_RNA) where: Base-Base interactions energy: -254.836 where: short stacking energy: -116.043 Base-Backbone interact. energy: -0.853 local terms energy: -119.460967 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -364.343114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.343114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.456517 (E_RNA) where: Base-Base interactions energy: -246.361 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.004 local terms energy: -118.091465 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -319.253043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.253043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.889611 (E_RNA) where: Base-Base interactions energy: -222.151 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.046 local terms energy: -109.692271 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 12.637 (S_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: 13 Temperature: 1.150000 Total energy: -348.377297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.377297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.699222 (E_RNA) where: Base-Base interactions energy: -234.321 where: short stacking energy: -107.237 Base-Backbone interact. energy: -0.271 local terms energy: -114.107210 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -341.807361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.807361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.214094 (E_RNA) where: Base-Base interactions energy: -225.799 where: short stacking energy: -103.873 Base-Backbone interact. energy: -0.056 local terms energy: -116.358668 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -293.306584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.306584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.498273 (E_RNA) where: Base-Base interactions energy: -202.196 where: short stacking energy: -84.006 Base-Backbone interact. energy: -0.175 local terms energy: -103.128052 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 12.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -271.242637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.242637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.025194 (E_RNA) where: Base-Base interactions energy: -181.062 where: short stacking energy: -72.652 Base-Backbone interact. energy: -0.195 local terms energy: -95.767714 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -325.180416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.180416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.756997 (E_RNA) where: Base-Base interactions energy: -219.414 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.037 local terms energy: -106.306021 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -29.030 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: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -389.086143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.086143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.353235 (E_RNA) where: Base-Base interactions energy: -268.371 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.045 local terms energy: -120.937386 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -32.963 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: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -387.325413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.325413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.531438 (E_RNA) where: Base-Base interactions energy: -265.327 where: short stacking energy: -119.380 Base-Backbone interact. energy: -0.005 local terms energy: -122.199977 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -372.198422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.198422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.461937 (E_RNA) where: Base-Base interactions energy: -252.560 where: short stacking energy: -106.413 Base-Backbone interact. energy: -0.064 local terms energy: -119.838562 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -36.385 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: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -369.245021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.245021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.449328 (E_RNA) where: Base-Base interactions energy: -255.599 where: short stacking energy: -117.282 Base-Backbone interact. energy: -0.011 local terms energy: -113.839453 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -34.380 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: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -355.821414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.821414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.934976 (E_RNA) where: Base-Base interactions energy: -247.606 where: short stacking energy: -107.431 Base-Backbone interact. energy: 0.389 local terms energy: -108.717379 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -317.599015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.599015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.115632 (E_RNA) where: Base-Base interactions energy: -233.676 where: short stacking energy: -96.176 Base-Backbone interact. energy: 1.032 local terms energy: -100.470727 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 15.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -346.812312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.812312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.013509 (E_RNA) where: Base-Base interactions energy: -236.728 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.044 local terms energy: -111.241004 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -302.445780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.445780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.326945 (E_RNA) where: Base-Base interactions energy: -219.915 where: short stacking energy: -87.633 Base-Backbone interact. energy: -0.172 local terms energy: -97.239618 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 14.881 (S_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: 14 Temperature: 1.300000 Total energy: -325.954540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.954540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.475137 (E_RNA) where: Base-Base interactions energy: -228.971 where: short stacking energy: -101.954 Base-Backbone interact. energy: -0.346 local terms energy: -97.157752 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -287.564004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.564004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.661314 (E_RNA) where: Base-Base interactions energy: -197.906 where: short stacking energy: -80.363 Base-Backbone interact. energy: -0.331 local terms energy: -89.424309 where: bonds (distance) C4'-P energy: -8.525 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -20.438 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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -393.969715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.969715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.156188 (E_RNA) where: Base-Base interactions energy: -274.277 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.001 local terms energy: -119.878006 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -388.486215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.486215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.743027 (E_RNA) where: Base-Base interactions energy: -262.386 where: short stacking energy: -123.105 Base-Backbone interact. energy: -0.625 local terms energy: -125.731760 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -37.327 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: 15 Temperature: 1.000000 Total energy: -382.977403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.977403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.223419 (E_RNA) where: Base-Base interactions energy: -266.117 where: short stacking energy: -115.314 Base-Backbone interact. energy: -0.099 local terms energy: -117.007451 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -34.983 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: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -373.571247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.571247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.931632 (E_RNA) where: Base-Base interactions energy: -253.050 where: short stacking energy: -118.420 Base-Backbone interact. energy: -0.076 local terms energy: -120.805269 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -37.631 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: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -376.151177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.151177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.248463 (E_RNA) where: Base-Base interactions energy: -253.029 where: short stacking energy: -112.228 Base-Backbone interact. energy: -0.669 local terms energy: -122.550782 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -356.956438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.956438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.548555 (E_RNA) where: Base-Base interactions energy: -237.622 where: short stacking energy: -104.709 Base-Backbone interact. energy: -0.347 local terms energy: -119.579786 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -37.218 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: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -308.977284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.977284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.768804 (E_RNA) where: Base-Base interactions energy: -228.716 where: short stacking energy: -90.595 Base-Backbone interact. energy: -0.874 local terms energy: -95.178458 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 15.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -345.303134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.303134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.826188 (E_RNA) where: Base-Base interactions energy: -235.298 where: short stacking energy: -110.179 Base-Backbone interact. energy: -0.145 local terms energy: -110.384113 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -292.377656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.377656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.917385 (E_RNA) where: Base-Base interactions energy: -196.517 where: short stacking energy: -82.646 Base-Backbone interact. energy: -0.163 local terms energy: -112.237337 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 16.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -281.555458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.555458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.726463 (E_RNA) where: Base-Base interactions energy: -206.730 where: short stacking energy: -85.952 Base-Backbone interact. energy: -0.980 local terms energy: -74.016813 where: bonds (distance) C4'-P energy: -8.569 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -390.539889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.539889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.173430 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -116.814 Base-Backbone interact. energy: -0.728 local terms energy: -123.873354 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -35.901 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: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -390.239703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.239703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.906282 (E_RNA) where: Base-Base interactions energy: -265.666 where: short stacking energy: -125.575 Base-Backbone interact. energy: -0.633 local terms energy: -124.607245 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -38.832 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: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -374.551351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.551351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.946046 (E_RNA) where: Base-Base interactions energy: -256.870 where: short stacking energy: -114.425 Base-Backbone interact. energy: 1.092 local terms energy: -119.168564 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -33.820 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: 16 Temperature: 1.050000 Total energy: -376.576318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.576318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.669579 (E_RNA) where: Base-Base interactions energy: -259.462 where: short stacking energy: -118.026 Base-Backbone interact. energy: -0.002 local terms energy: -117.205540 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -352.546457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.546457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.824846 (E_RNA) where: Base-Base interactions energy: -241.935 where: short stacking energy: -107.110 Base-Backbone interact. energy: -0.285 local terms energy: -110.604312 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -27.940 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -369.299551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.299551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.382347 (E_RNA) where: Base-Base interactions energy: -250.393 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.009 local terms energy: -118.980581 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -35.633 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: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -350.340032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.340032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.583262 (E_RNA) where: Base-Base interactions energy: -242.967 where: short stacking energy: -108.418 Base-Backbone interact. energy: -0.276 local terms energy: -107.340093 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -306.596620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.596620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.632839 (E_RNA) where: Base-Base interactions energy: -215.175 where: short stacking energy: -86.707 Base-Backbone interact. energy: -0.433 local terms energy: -108.024971 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 17.036 (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: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -299.801296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.801296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.171267 (E_RNA) where: Base-Base interactions energy: -210.006 where: short stacking energy: -86.617 Base-Backbone interact. energy: -0.261 local terms energy: -89.904957 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -268.508923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.508923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.149343 (E_RNA) where: Base-Base interactions energy: -190.452 where: short stacking energy: -72.534 Base-Backbone interact. energy: -1.373 local terms energy: -90.323814 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 13.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -392.094024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.094024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.340991 (E_RNA) where: Base-Base interactions energy: -269.065 where: short stacking energy: -123.279 Base-Backbone interact. energy: -0.010 local terms energy: -123.266208 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -379.212169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.212169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.639452 (E_RNA) where: Base-Base interactions energy: -261.759 where: short stacking energy: -116.639 Base-Backbone interact. energy: 0.002 local terms energy: -117.882229 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -33.915 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: 17 Temperature: 1.000000 Total energy: -389.582504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.582504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.726054 (E_RNA) where: Base-Base interactions energy: -264.881 where: short stacking energy: -120.113 Base-Backbone interact. energy: -0.332 local terms energy: -124.513507 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -38.367 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: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -366.111441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.111441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.345567 (E_RNA) where: Base-Base interactions energy: -256.258 where: short stacking energy: -117.340 Base-Backbone interact. energy: 0.401 local terms energy: -110.488287 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -31.867 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: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -362.686461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.686461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.093039 (E_RNA) where: Base-Base interactions energy: -250.429 where: short stacking energy: -118.127 Base-Backbone interact. energy: -0.632 local terms energy: -112.031082 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -352.513487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.513487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.182610 (E_RNA) where: Base-Base interactions energy: -251.359 where: short stacking energy: -108.263 Base-Backbone interact. energy: -0.117 local terms energy: -101.706968 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -34.450 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: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -344.500942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.500942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.109900 (E_RNA) where: Base-Base interactions energy: -232.849 where: short stacking energy: -98.797 Base-Backbone interact. energy: -0.307 local terms energy: -111.954715 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -29.175 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: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -300.967708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.967708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.255951 (E_RNA) where: Base-Base interactions energy: -210.336 where: short stacking energy: -89.858 Base-Backbone interact. energy: -0.006 local terms energy: -90.914692 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -291.450742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.450742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.964782 (E_RNA) where: Base-Base interactions energy: -216.593 where: short stacking energy: -89.040 Base-Backbone interact. energy: -0.172 local terms energy: -89.199216 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 14.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -268.767382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.767382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.661270 (E_RNA) where: Base-Base interactions energy: -190.992 where: short stacking energy: -83.605 Base-Backbone interact. energy: -0.458 local terms energy: -89.211174 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 11.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -394.959831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.959831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.000231 (E_RNA) where: Base-Base interactions energy: -274.792 where: short stacking energy: -127.218 Base-Backbone interact. energy: -0.039 local terms energy: -120.168805 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -37.337 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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -383.890446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.890446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.980142 (E_RNA) where: Base-Base interactions energy: -264.165 where: short stacking energy: -114.078 Base-Backbone interact. energy: -0.086 local terms energy: -119.729064 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -380.961339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.961339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.031998 (E_RNA) where: Base-Base interactions energy: -258.956 where: short stacking energy: -110.810 Base-Backbone interact. energy: 0.396 local terms energy: -122.471790 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -31.644 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: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -378.869520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.869520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.881649 (E_RNA) where: Base-Base interactions energy: -268.374 where: short stacking energy: -128.490 Base-Backbone interact. energy: -0.005 local terms energy: -110.502239 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -36.603 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: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -378.136011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.136011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.423437 (E_RNA) where: Base-Base interactions energy: -258.444 where: short stacking energy: -117.626 Base-Backbone interact. energy: -0.419 local terms energy: -119.560267 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -347.815871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.815871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.797694 (E_RNA) where: Base-Base interactions energy: -229.633 where: short stacking energy: -102.108 Base-Backbone interact. energy: -0.514 local terms energy: -118.651064 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -31.944 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: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -331.354254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.354254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.159097 (E_RNA) where: Base-Base interactions energy: -211.117 where: short stacking energy: -92.571 Base-Backbone interact. energy: -0.003 local terms energy: -121.039471 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -30.072 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: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -349.317694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.317694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.821988 (E_RNA) where: Base-Base interactions energy: -233.431 where: short stacking energy: -104.444 Base-Backbone interact. energy: 0.291 local terms energy: -116.681942 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -29.846 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: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -301.912162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.912162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.142981 (E_RNA) where: Base-Base interactions energy: -212.141 where: short stacking energy: -98.895 Base-Backbone interact. energy: -0.054 local terms energy: -103.948392 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 14.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -283.689366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.689366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.399777 (E_RNA) where: Base-Base interactions energy: -206.164 where: short stacking energy: -82.046 Base-Backbone interact. energy: -0.006 local terms energy: -90.229734 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 12.710 (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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -394.217693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.217693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.437407 (E_RNA) where: Base-Base interactions energy: -261.485 where: short stacking energy: -116.880 Base-Backbone interact. energy: -0.042 local terms energy: -132.910958 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -36.156 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: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -389.861502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.861502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.267685 (E_RNA) where: Base-Base interactions energy: -270.712 where: short stacking energy: -122.767 Base-Backbone interact. energy: -0.007 local terms energy: -119.548317 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -380.889353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.889353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.894659 (E_RNA) where: Base-Base interactions energy: -259.887 where: short stacking energy: -114.799 Base-Backbone interact. energy: -0.009 local terms energy: -120.998828 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -374.087120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.087120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.095410 (E_RNA) where: Base-Base interactions energy: -256.559 where: short stacking energy: -113.402 Base-Backbone interact. energy: -0.299 local terms energy: -117.237193 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -351.573121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.573121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.885172 (E_RNA) where: Base-Base interactions energy: -244.086 where: short stacking energy: -108.455 Base-Backbone interact. energy: -0.005 local terms energy: -107.794356 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -358.927845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.927845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.036632 (E_RNA) where: Base-Base interactions energy: -244.941 where: short stacking energy: -107.684 Base-Backbone interact. energy: -0.151 local terms energy: -113.944992 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -32.638 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: 19 Temperature: 1.200000 Total energy: -350.232710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.232710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.357064 (E_RNA) where: Base-Base interactions energy: -243.913 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.001 local terms energy: -106.443842 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -31.848 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: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -340.158580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.158580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.586104 (E_RNA) where: Base-Base interactions energy: -226.262 where: short stacking energy: -102.374 Base-Backbone interact. energy: -0.140 local terms energy: -114.184055 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -285.381948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.381948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.246485 (E_RNA) where: Base-Base interactions energy: -192.951 where: short stacking energy: -87.242 Base-Backbone interact. energy: 0.661 local terms energy: -106.956403 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 13.865 (S_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: 19 Temperature: 1.350000 Total energy: -262.266070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.266070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.253450 (E_RNA) where: Base-Base interactions energy: -177.791 where: short stacking energy: -77.588 Base-Backbone interact. energy: -0.850 local terms energy: -97.612245 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 13.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -388.600179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.600179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.975365 (E_RNA) where: Base-Base interactions energy: -263.173 where: short stacking energy: -120.059 Base-Backbone interact. energy: -0.018 local terms energy: -125.785260 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -389.660311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.660311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.830543 (E_RNA) where: Base-Base interactions energy: -268.290 where: short stacking energy: -118.486 Base-Backbone interact. energy: -0.267 local terms energy: -121.272844 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -385.483293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.483293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.505011 (E_RNA) where: Base-Base interactions energy: -255.429 where: short stacking energy: -123.263 Base-Backbone interact. energy: -0.627 local terms energy: -129.448581 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -371.368367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.368367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.465905 (E_RNA) where: Base-Base interactions energy: -244.622 where: short stacking energy: -112.819 Base-Backbone interact. energy: -0.003 local terms energy: -126.841549 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -364.512690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.512690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.633662 (E_RNA) where: Base-Base interactions energy: -249.589 where: short stacking energy: -111.822 Base-Backbone interact. energy: -0.103 local terms energy: -114.941327 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -354.857919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.857919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.292879 (E_RNA) where: Base-Base interactions energy: -238.583 where: short stacking energy: -110.441 Base-Backbone interact. energy: 0.419 local terms energy: -117.129360 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -349.986455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.986455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.247488 (E_RNA) where: Base-Base interactions energy: -246.349 where: short stacking energy: -110.954 Base-Backbone interact. energy: -0.017 local terms energy: -103.881245 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -357.548964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.548964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.994375 (E_RNA) where: Base-Base interactions energy: -243.432 where: short stacking energy: -114.074 Base-Backbone interact. energy: -1.197 local terms energy: -113.364598 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -271.528314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.528314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.900871 (E_RNA) where: Base-Base interactions energy: -184.403 where: short stacking energy: -80.166 Base-Backbone interact. energy: 0.090 local terms energy: -100.587900 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 13.373 (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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -276.382958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.382958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.910581 (E_RNA) where: Base-Base interactions energy: -201.250 where: short stacking energy: -90.088 Base-Backbone interact. energy: -0.089 local terms energy: -90.571089 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 15.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -390.770083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.770083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.897580 (E_RNA) where: Base-Base interactions energy: -266.032 where: short stacking energy: -116.996 Base-Backbone interact. energy: 0.196 local terms energy: -125.061494 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -383.219320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.219320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.350869 (E_RNA) where: Base-Base interactions energy: -260.343 where: short stacking energy: -113.421 Base-Backbone interact. energy: 0.904 local terms energy: -123.912169 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -32.497 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: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -379.966204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.966204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.021136 (E_RNA) where: Base-Base interactions energy: -248.856 where: short stacking energy: -109.767 Base-Backbone interact. energy: -0.233 local terms energy: -130.931299 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -39.551 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: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -371.744893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.744893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.096427 (E_RNA) where: Base-Base interactions energy: -252.899 where: short stacking energy: -109.680 Base-Backbone interact. energy: -0.670 local terms energy: -118.526933 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -362.411099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.411099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.710482 (E_RNA) where: Base-Base interactions energy: -242.907 where: short stacking energy: -106.372 Base-Backbone interact. energy: -0.001 local terms energy: -119.802808 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -33.679 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: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -360.479651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.479651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.878130 (E_RNA) where: Base-Base interactions energy: -246.278 where: short stacking energy: -106.008 Base-Backbone interact. energy: -0.067 local terms energy: -114.533740 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -32.596 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: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -348.606010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.606010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.864872 (E_RNA) where: Base-Base interactions energy: -248.090 where: short stacking energy: -106.175 Base-Backbone interact. energy: -0.001 local terms energy: -100.773849 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -30.751 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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -352.058297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.058297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.533401 (E_RNA) where: Base-Base interactions energy: -241.715 where: short stacking energy: -107.215 Base-Backbone interact. energy: -0.029 local terms energy: -110.788743 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -294.820597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.820597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.446695 (E_RNA) where: Base-Base interactions energy: -200.383 where: short stacking energy: -79.160 Base-Backbone interact. energy: -0.516 local terms energy: -109.547037 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 15.626 (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: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -240.062721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.062721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.077770 (E_RNA) where: Base-Base interactions energy: -178.480 where: short stacking energy: -67.521 Base-Backbone interact. energy: -0.250 local terms energy: -75.348147 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 14.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -396.387189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.387189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.879842 (E_RNA) where: Base-Base interactions energy: -265.694 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.294 local terms energy: -130.892114 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -35.626 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: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -381.257668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.257668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.500883 (E_RNA) where: Base-Base interactions energy: -263.340 where: short stacking energy: -112.384 Base-Backbone interact. energy: -0.696 local terms energy: -117.464969 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -385.263745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.263745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.419941 (E_RNA) where: Base-Base interactions energy: -260.525 where: short stacking energy: -117.523 Base-Backbone interact. energy: -0.382 local terms energy: -124.513160 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -366.193194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.193194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.333419 (E_RNA) where: Base-Base interactions energy: -254.065 where: short stacking energy: -110.411 Base-Backbone interact. energy: -0.726 local terms energy: -111.542571 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -367.044111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.044111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.087462 (E_RNA) where: Base-Base interactions energy: -250.361 where: short stacking energy: -119.297 Base-Backbone interact. energy: 0.440 local terms energy: -117.166577 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -366.063508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.063508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.186943 (E_RNA) where: Base-Base interactions energy: -248.108 where: short stacking energy: -114.648 Base-Backbone interact. energy: -0.363 local terms energy: -117.716315 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -348.286314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.286314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.385812 (E_RNA) where: Base-Base interactions energy: -234.113 where: short stacking energy: -106.615 Base-Backbone interact. energy: 1.157 local terms energy: -115.429844 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -33.493 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: 22 Temperature: 1.250000 Total energy: -345.594553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.594553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.791989 (E_RNA) where: Base-Base interactions energy: -240.947 where: short stacking energy: -101.911 Base-Backbone interact. energy: -0.070 local terms energy: -104.774231 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -31.018 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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -278.132296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.132296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.190496 (E_RNA) where: Base-Base interactions energy: -199.159 where: short stacking energy: -81.640 Base-Backbone interact. energy: -0.266 local terms energy: -91.765365 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 13.058 (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: 22 Temperature: 1.350000 Total energy: -251.160526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.160526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.369409 (E_RNA) where: Base-Base interactions energy: -184.903 where: short stacking energy: -72.123 Base-Backbone interact. energy: -0.611 local terms energy: -78.855420 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 13.209 (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: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -385.297286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.297286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.304037 (E_RNA) where: Base-Base interactions energy: -257.784 where: short stacking energy: -111.739 Base-Backbone interact. energy: -0.001 local terms energy: -127.519699 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -395.377531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.377531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.565762 (E_RNA) where: Base-Base interactions energy: -273.894 where: short stacking energy: -120.717 Base-Backbone interact. energy: -0.000 local terms energy: -121.670941 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -383.787992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.787992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.789850 (E_RNA) where: Base-Base interactions energy: -259.351 where: short stacking energy: -114.786 Base-Backbone interact. energy: -0.489 local terms energy: -123.950011 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -368.806272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.806272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.819453 (E_RNA) where: Base-Base interactions energy: -250.352 where: short stacking energy: -109.572 Base-Backbone interact. energy: -0.638 local terms energy: -117.829713 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -374.250084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.250084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.663282 (E_RNA) where: Base-Base interactions energy: -245.853 where: short stacking energy: -121.581 Base-Backbone interact. energy: -0.836 local terms energy: -127.974251 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -356.322407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.322407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.062993 (E_RNA) where: Base-Base interactions energy: -239.109 where: short stacking energy: -110.879 Base-Backbone interact. energy: -0.170 local terms energy: -117.784310 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -347.122105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.122105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.281137 (E_RNA) where: Base-Base interactions energy: -241.198 where: short stacking energy: -107.871 Base-Backbone interact. energy: -0.511 local terms energy: -105.572709 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -342.075623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.075623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.435614 (E_RNA) where: Base-Base interactions energy: -232.932 where: short stacking energy: -94.884 Base-Backbone interact. energy: 0.252 local terms energy: -109.754866 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -291.864657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.864657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.385891 (E_RNA) where: Base-Base interactions energy: -201.350 where: short stacking energy: -82.658 Base-Backbone interact. energy: -0.669 local terms energy: -106.366753 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 16.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -268.592725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.592725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.748338 (E_RNA) where: Base-Base interactions energy: -188.639 where: short stacking energy: -71.513 Base-Backbone interact. energy: -0.507 local terms energy: -91.603252 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 12.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -396.983792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.983792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.146750 (E_RNA) where: Base-Base interactions energy: -270.801 where: short stacking energy: -121.466 Base-Backbone interact. energy: -0.490 local terms energy: -125.855734 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -385.773050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.773050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.981941 (E_RNA) where: Base-Base interactions energy: -264.937 where: short stacking energy: -121.001 Base-Backbone interact. energy: -0.591 local terms energy: -120.453455 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -381.674037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.674037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.865815 (E_RNA) where: Base-Base interactions energy: -259.409 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.083 local terms energy: -122.373773 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -388.931823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.931823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.118241 (E_RNA) where: Base-Base interactions energy: -261.054 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.692 local terms energy: -127.373057 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -358.797976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.797976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.023094 (E_RNA) where: Base-Base interactions energy: -246.008 where: short stacking energy: -104.482 Base-Backbone interact. energy: -0.037 local terms energy: -112.978010 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -349.211072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.211072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.031295 (E_RNA) where: Base-Base interactions energy: -224.685 where: short stacking energy: -96.829 Base-Backbone interact. energy: -3.077 local terms energy: -122.269245 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -36.209 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: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -362.304671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.304671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.376875 (E_RNA) where: Base-Base interactions energy: -244.723 where: short stacking energy: -116.076 Base-Backbone interact. energy: 3.044 local terms energy: -120.698146 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -346.282291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.282291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.791879 (E_RNA) where: Base-Base interactions energy: -240.466 where: short stacking energy: -99.272 Base-Backbone interact. energy: -0.040 local terms energy: -106.286111 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -28.332 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: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -292.574005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.574005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.733163 (E_RNA) where: Base-Base interactions energy: -199.229 where: short stacking energy: -85.975 Base-Backbone interact. energy: -0.298 local terms energy: -108.206009 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 15.159 (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: 24 Temperature: 1.350000 Total energy: -250.389964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.389964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.191821 (E_RNA) where: Base-Base interactions energy: -175.331 where: short stacking energy: -68.425 Base-Backbone interact. energy: -0.308 local terms energy: -77.553000 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -6.879 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -390.047680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.047680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.590263 (E_RNA) where: Base-Base interactions energy: -273.683 where: short stacking energy: -126.352 Base-Backbone interact. energy: -0.001 local terms energy: -116.906304 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -388.865252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.865252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.970230 (E_RNA) where: Base-Base interactions energy: -267.741 where: short stacking energy: -124.715 Base-Backbone interact. energy: -0.793 local terms energy: -120.436619 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -35.284 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -382.227033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.227033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.298265 (E_RNA) where: Base-Base interactions energy: -253.763 where: short stacking energy: -117.561 Base-Backbone interact. energy: -0.001 local terms energy: -128.534300 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -35.249 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: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -359.536672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.536672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.597279 (E_RNA) where: Base-Base interactions energy: -245.674 where: short stacking energy: -105.712 Base-Backbone interact. energy: -0.046 local terms energy: -113.877528 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -354.171028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.171028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.376258 (E_RNA) where: Base-Base interactions energy: -249.573 where: short stacking energy: -108.483 Base-Backbone interact. energy: -0.306 local terms energy: -104.497238 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -349.302939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.302939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.880504 (E_RNA) where: Base-Base interactions energy: -235.837 where: short stacking energy: -107.108 Base-Backbone interact. energy: -1.274 local terms energy: -112.770082 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -354.240215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.240215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.469290 (E_RNA) where: Base-Base interactions energy: -250.135 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.029 local terms energy: -104.306063 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -34.822 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: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -339.877447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.877447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.223399 (E_RNA) where: Base-Base interactions energy: -232.470 where: short stacking energy: -102.095 Base-Backbone interact. energy: -0.282 local terms energy: -107.471378 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -283.077409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.077409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.322697 (E_RNA) where: Base-Base interactions energy: -199.648 where: short stacking energy: -85.655 Base-Backbone interact. energy: -0.671 local terms energy: -99.003068 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 16.245 (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: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -297.122887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.122887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.205123 (E_RNA) where: Base-Base interactions energy: -210.544 where: short stacking energy: -96.957 Base-Backbone interact. energy: -0.075 local terms energy: -89.585978 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 3.082 (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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -386.263640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.263640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.620850 (E_RNA) where: Base-Base interactions energy: -260.237 where: short stacking energy: -111.450 Base-Backbone interact. energy: -0.041 local terms energy: -126.342298 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -36.450 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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -373.822328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.822328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.053707 (E_RNA) where: Base-Base interactions energy: -252.065 where: short stacking energy: -113.404 Base-Backbone interact. energy: 1.671 local terms energy: -123.659248 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -376.284167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.284167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.447417 (E_RNA) where: Base-Base interactions energy: -256.526 where: short stacking energy: -116.698 Base-Backbone interact. energy: -0.225 local terms energy: -119.696573 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -36.552 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -370.457761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.457761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.539669 (E_RNA) where: Base-Base interactions energy: -254.687 where: short stacking energy: -114.720 Base-Backbone interact. energy: 0.452 local terms energy: -116.304604 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -358.595349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.595349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.892478 (E_RNA) where: Base-Base interactions energy: -243.256 where: short stacking energy: -97.442 Base-Backbone interact. energy: -0.196 local terms energy: -115.440603 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -31.851 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: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -352.800627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.800627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.574553 (E_RNA) where: Base-Base interactions energy: -238.875 where: short stacking energy: -102.551 Base-Backbone interact. energy: 0.603 local terms energy: -115.302720 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -29.668 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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -350.397261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.397261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.448263 (E_RNA) where: Base-Base interactions energy: -236.089 where: short stacking energy: -102.660 Base-Backbone interact. energy: -0.314 local terms energy: -114.045117 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -336.295742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.295742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.538769 (E_RNA) where: Base-Base interactions energy: -230.192 where: short stacking energy: -99.059 Base-Backbone interact. energy: -0.075 local terms energy: -106.271884 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -279.696409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.696409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.815859 (E_RNA) where: Base-Base interactions energy: -196.758 where: short stacking energy: -71.078 Base-Backbone interact. energy: -0.730 local terms energy: -96.327425 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 14.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -290.119273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.119273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745089 (E_RNA) where: Base-Base interactions energy: -195.205 where: short stacking energy: -89.067 Base-Backbone interact. energy: -0.031 local terms energy: -99.509965 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 4.626 (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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -401.945428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.945428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.981418 (E_RNA) where: Base-Base interactions energy: -280.792 where: short stacking energy: -129.760 Base-Backbone interact. energy: -0.038 local terms energy: -121.151206 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -391.404699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.404699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.502910 (E_RNA) where: Base-Base interactions energy: -263.049 where: short stacking energy: -120.000 Base-Backbone interact. energy: -0.345 local terms energy: -128.109792 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -366.775027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.775027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.116240 (E_RNA) where: Base-Base interactions energy: -259.311 where: short stacking energy: -115.015 Base-Backbone interact. energy: -0.270 local terms energy: -107.535777 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -381.542644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.542644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.648302 (E_RNA) where: Base-Base interactions energy: -259.600 where: short stacking energy: -115.745 Base-Backbone interact. energy: -0.126 local terms energy: -121.922390 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -371.997101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.997101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.170396 (E_RNA) where: Base-Base interactions energy: -258.241 where: short stacking energy: -110.748 Base-Backbone interact. energy: 1.625 local terms energy: -115.554098 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -354.593068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.593068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.839894 (E_RNA) where: Base-Base interactions energy: -236.950 where: short stacking energy: -104.455 Base-Backbone interact. energy: -0.002 local terms energy: -117.888295 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -346.307933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.307933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.582358 (E_RNA) where: Base-Base interactions energy: -234.530 where: short stacking energy: -107.437 Base-Backbone interact. energy: -0.019 local terms energy: -112.033489 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -31.140 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: 27 Temperature: 1.250000 Total energy: -334.068746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.068746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.435066 (E_RNA) where: Base-Base interactions energy: -221.476 where: short stacking energy: -97.653 Base-Backbone interact. energy: -0.055 local terms energy: -112.903983 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -271.471036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.471036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.808857 (E_RNA) where: Base-Base interactions energy: -192.100 where: short stacking energy: -74.466 Base-Backbone interact. energy: -0.258 local terms energy: -94.451114 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 15.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -286.465504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.465504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.331529 (E_RNA) where: Base-Base interactions energy: -195.407 where: short stacking energy: -71.602 Base-Backbone interact. energy: -0.271 local terms energy: -91.654009 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -21.494 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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -385.950654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.950654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.005363 (E_RNA) where: Base-Base interactions energy: -266.196 where: short stacking energy: -118.938 Base-Backbone interact. energy: -0.867 local terms energy: -118.942685 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -33.745 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -382.534365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.534365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.878599 (E_RNA) where: Base-Base interactions energy: -260.352 where: short stacking energy: -118.357 Base-Backbone interact. energy: -0.224 local terms energy: -122.302793 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -35.740 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: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -384.350403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.350403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.556438 (E_RNA) where: Base-Base interactions energy: -254.759 where: short stacking energy: -117.983 Base-Backbone interact. energy: -0.081 local terms energy: -129.716853 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -39.212 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -363.685916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.685916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.830708 (E_RNA) where: Base-Base interactions energy: -250.492 where: short stacking energy: -107.836 Base-Backbone interact. energy: -0.114 local terms energy: -113.225401 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -30.707 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: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -363.118015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.118015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.426138 (E_RNA) where: Base-Base interactions energy: -252.015 where: short stacking energy: -108.452 Base-Backbone interact. energy: -0.300 local terms energy: -111.111277 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -359.568075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.568075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.742591 (E_RNA) where: Base-Base interactions energy: -242.599 where: short stacking energy: -108.609 Base-Backbone interact. energy: -0.788 local terms energy: -116.355714 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -348.428821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.428821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.667366 (E_RNA) where: Base-Base interactions energy: -239.572 where: short stacking energy: -97.063 Base-Backbone interact. energy: -0.104 local terms energy: -108.991727 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -30.567 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: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -338.046980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.046980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.109322 (E_RNA) where: Base-Base interactions energy: -230.006 where: short stacking energy: -100.644 Base-Backbone interact. energy: 0.861 local terms energy: -108.963795 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -28.801 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: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -319.049477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.049477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.754840 (E_RNA) where: Base-Base interactions energy: -221.895 where: short stacking energy: -98.202 Base-Backbone interact. energy: -0.424 local terms energy: -97.435653 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -281.034296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.034296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.942718 (E_RNA) where: Base-Base interactions energy: -211.410 where: short stacking energy: -92.881 Base-Backbone interact. energy: -0.588 local terms energy: -83.945307 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 14.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -392.380444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.380444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.408791 (E_RNA) where: Base-Base interactions energy: -272.066 where: short stacking energy: -111.379 Base-Backbone interact. energy: -1.016 local terms energy: -119.326770 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -379.699973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.699973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.821034 (E_RNA) where: Base-Base interactions energy: -248.541 where: short stacking energy: -112.385 Base-Backbone interact. energy: -0.575 local terms energy: -130.705487 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -373.498146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.498146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.765722 (E_RNA) where: Base-Base interactions energy: -251.147 where: short stacking energy: -114.250 Base-Backbone interact. energy: -0.066 local terms energy: -122.552598 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -375.402568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.402568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.602046 (E_RNA) where: Base-Base interactions energy: -248.061 where: short stacking energy: -114.407 Base-Backbone interact. energy: -0.329 local terms energy: -127.211911 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -364.969352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.969352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.149989 (E_RNA) where: Base-Base interactions energy: -247.180 where: short stacking energy: -108.123 Base-Backbone interact. energy: -0.722 local terms energy: -117.247478 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -356.120141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.120141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.707553 (E_RNA) where: Base-Base interactions energy: -240.601 where: short stacking energy: -112.339 Base-Backbone interact. energy: -0.057 local terms energy: -116.049481 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -31.507 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: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -353.064717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.064717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.406706 (E_RNA) where: Base-Base interactions energy: -239.075 where: short stacking energy: -106.148 Base-Backbone interact. energy: -0.837 local terms energy: -113.494720 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -32.319 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: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -343.539752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.539752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.581692 (E_RNA) where: Base-Base interactions energy: -226.878 where: short stacking energy: -94.691 Base-Backbone interact. energy: -0.063 local terms energy: -116.640218 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -32.388 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: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -358.219109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.219109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.311597 (E_RNA) where: Base-Base interactions energy: -243.890 where: short stacking energy: -110.163 Base-Backbone interact. energy: -0.047 local terms energy: -114.374706 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -30.204 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: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -270.271734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.271734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.958393 (E_RNA) where: Base-Base interactions energy: -198.473 where: short stacking energy: -77.055 Base-Backbone interact. energy: -0.083 local terms energy: -86.402728 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -10.843 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 14.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -395.027767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.027767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.249290 (E_RNA) where: Base-Base interactions energy: -259.169 where: short stacking energy: -110.691 Base-Backbone interact. energy: -0.390 local terms energy: -135.690189 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -382.090289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.090289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.527128 (E_RNA) where: Base-Base interactions energy: -254.350 where: short stacking energy: -112.789 Base-Backbone interact. energy: -0.157 local terms energy: -128.020687 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -37.165 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -375.790994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.790994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.848363 (E_RNA) where: Base-Base interactions energy: -257.211 where: short stacking energy: -108.487 Base-Backbone interact. energy: -0.104 local terms energy: -118.533280 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -374.485614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.485614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.664055 (E_RNA) where: Base-Base interactions energy: -249.963 where: short stacking energy: -110.497 Base-Backbone interact. energy: -0.299 local terms energy: -124.402027 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -34.725 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: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -363.920886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.920886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.111470 (E_RNA) where: Base-Base interactions energy: -249.080 where: short stacking energy: -105.248 Base-Backbone interact. energy: -0.289 local terms energy: -114.743027 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -351.461111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.461111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.751660 (E_RNA) where: Base-Base interactions energy: -241.180 where: short stacking energy: -100.761 Base-Backbone interact. energy: -0.225 local terms energy: -110.347244 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -355.549423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.549423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.792916 (E_RNA) where: Base-Base interactions energy: -242.243 where: short stacking energy: -106.563 Base-Backbone interact. energy: -0.008 local terms energy: -113.542404 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -363.956444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.956444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.009685 (E_RNA) where: Base-Base interactions energy: -248.377 where: short stacking energy: -110.872 Base-Backbone interact. energy: -0.144 local terms energy: -115.488998 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -32.557 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: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -342.765521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.765521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.473013 (E_RNA) where: Base-Base interactions energy: -241.960 where: short stacking energy: -100.203 Base-Backbone interact. energy: 0.182 local terms energy: -101.694537 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -30.329 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: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -268.129292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.129292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.902685 (E_RNA) where: Base-Base interactions energy: -184.063 where: short stacking energy: -86.070 Base-Backbone interact. energy: 0.644 local terms energy: -101.483353 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 16.773 (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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -391.516822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.516822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.753690 (E_RNA) where: Base-Base interactions energy: -268.460 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.005 local terms energy: -123.288840 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -381.237394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.237394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.250963 (E_RNA) where: Base-Base interactions energy: -259.771 where: short stacking energy: -115.792 Base-Backbone interact. energy: -0.001 local terms energy: -121.478922 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -385.417375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.417375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.815291 (E_RNA) where: Base-Base interactions energy: -267.873 where: short stacking energy: -119.179 Base-Backbone interact. energy: -0.258 local terms energy: -117.684231 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -375.474490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.474490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.671586 (E_RNA) where: Base-Base interactions energy: -256.617 where: short stacking energy: -119.964 Base-Backbone interact. energy: -0.022 local terms energy: -119.033348 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -36.997 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: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -365.331866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.331866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.423031 (E_RNA) where: Base-Base interactions energy: -257.988 where: short stacking energy: -108.786 Base-Backbone interact. energy: -0.288 local terms energy: -107.147169 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -359.813045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.813045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.879881 (E_RNA) where: Base-Base interactions energy: -238.175 where: short stacking energy: -107.537 Base-Backbone interact. energy: -0.380 local terms energy: -121.324837 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -37.275 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: 31 Temperature: 1.200000 Total energy: -358.402949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.402949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.086413 (E_RNA) where: Base-Base interactions energy: -240.533 where: short stacking energy: -110.343 Base-Backbone interact. energy: -0.001 local terms energy: -118.552206 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -32.885 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: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -332.456830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.456830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.611764 (E_RNA) where: Base-Base interactions energy: -229.742 where: short stacking energy: -99.277 Base-Backbone interact. energy: -0.173 local terms energy: -102.696928 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -342.492242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.492242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.801383 (E_RNA) where: Base-Base interactions energy: -245.205 where: short stacking energy: -102.381 Base-Backbone interact. energy: -0.628 local terms energy: -96.968741 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -10.503 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -281.279390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.279390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.711479 (E_RNA) where: Base-Base interactions energy: -212.958 where: short stacking energy: -95.355 Base-Backbone interact. energy: -0.043 local terms energy: -83.710253 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -11.252 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 15.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -389.921584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.921584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.178294 (E_RNA) where: Base-Base interactions energy: -272.244 where: short stacking energy: -120.897 Base-Backbone interact. energy: -0.575 local terms energy: -117.359258 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -381.625977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.625977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.188863 (E_RNA) where: Base-Base interactions energy: -256.293 where: short stacking energy: -115.225 Base-Backbone interact. energy: -0.064 local terms energy: -125.832085 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -372.933713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.933713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.229577 (E_RNA) where: Base-Base interactions energy: -258.451 where: short stacking energy: -110.067 Base-Backbone interact. energy: 1.839 local terms energy: -116.617599 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -32.894 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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -363.700860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.700860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.833208 (E_RNA) where: Base-Base interactions energy: -241.112 where: short stacking energy: -104.323 Base-Backbone interact. energy: -0.023 local terms energy: -122.697378 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -356.194014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.194014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.407307 (E_RNA) where: Base-Base interactions energy: -231.933 where: short stacking energy: -101.330 Base-Backbone interact. energy: -0.037 local terms energy: -124.437454 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -34.542 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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -345.967057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.967057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.270428 (E_RNA) where: Base-Base interactions energy: -245.987 where: short stacking energy: -100.438 Base-Backbone interact. energy: -0.128 local terms energy: -100.155295 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -364.266303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.266303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.527926 (E_RNA) where: Base-Base interactions energy: -248.418 where: short stacking energy: -116.472 Base-Backbone interact. energy: -0.051 local terms energy: -116.059186 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -36.054 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -341.979081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.979081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.283919 (E_RNA) where: Base-Base interactions energy: -232.193 where: short stacking energy: -105.841 Base-Backbone interact. energy: -0.035 local terms energy: -110.056612 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -31.937 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: 32 Temperature: 1.300000 Total energy: -330.129252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.129252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.502246 (E_RNA) where: Base-Base interactions energy: -230.884 where: short stacking energy: -98.842 Base-Backbone interact. energy: -1.797 local terms energy: -97.821122 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -271.491443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.491443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.071160 (E_RNA) where: Base-Base interactions energy: -188.397 where: short stacking energy: -75.904 Base-Backbone interact. energy: -1.370 local terms energy: -94.304637 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 12.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -396.565487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.565487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.971115 (E_RNA) where: Base-Base interactions energy: -274.890 where: short stacking energy: -122.870 Base-Backbone interact. energy: -0.009 local terms energy: -122.072870 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -386.231363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.231363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.568661 (E_RNA) where: Base-Base interactions energy: -262.158 where: short stacking energy: -117.689 Base-Backbone interact. energy: -0.005 local terms energy: -124.405101 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -35.805 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: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -376.163282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.163282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.203309 (E_RNA) where: Base-Base interactions energy: -259.016 where: short stacking energy: -111.597 Base-Backbone interact. energy: -0.591 local terms energy: -116.595963 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -33.110 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: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -358.049843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.049843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.569250 (E_RNA) where: Base-Base interactions energy: -241.759 where: short stacking energy: -113.582 Base-Backbone interact. energy: -0.907 local terms energy: -115.903747 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -34.647 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: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -370.054779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.054779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.714191 (E_RNA) where: Base-Base interactions energy: -248.188 where: short stacking energy: -112.157 Base-Backbone interact. energy: -0.004 local terms energy: -122.522367 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -365.979433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.979433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.076657 (E_RNA) where: Base-Base interactions energy: -249.529 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.751 local terms energy: -115.796483 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -350.129818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.129818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.143510 (E_RNA) where: Base-Base interactions energy: -244.217 where: short stacking energy: -109.257 Base-Backbone interact. energy: -0.463 local terms energy: -105.463507 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -32.019 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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -333.043388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.043388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.487634 (E_RNA) where: Base-Base interactions energy: -227.266 where: short stacking energy: -97.954 Base-Backbone interact. energy: -0.784 local terms energy: -105.438345 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -22.752 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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -330.707153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.707153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.753823 (E_RNA) where: Base-Base interactions energy: -222.955 where: short stacking energy: -98.432 Base-Backbone interact. energy: -0.004 local terms energy: -108.794891 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -30.801 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: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -272.290372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.290372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.124221 (E_RNA) where: Base-Base interactions energy: -190.129 where: short stacking energy: -82.733 Base-Backbone interact. energy: -0.347 local terms energy: -99.648149 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 17.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -400.655222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.655222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.981545 (E_RNA) where: Base-Base interactions energy: -270.554 where: short stacking energy: -119.897 Base-Backbone interact. energy: 0.333 local terms energy: -130.760389 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -389.870000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.870000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.894414 (E_RNA) where: Base-Base interactions energy: -263.484 where: short stacking energy: -114.494 Base-Backbone interact. energy: -0.800 local terms energy: -125.609684 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -35.864 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: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -379.283897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.283897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.283897 (E_RNA) where: Base-Base interactions energy: -264.944 where: short stacking energy: -116.580 Base-Backbone interact. energy: -1.721 local terms energy: -112.618197 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -373.094676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.094676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.391794 (E_RNA) where: Base-Base interactions energy: -254.344 where: short stacking energy: -113.537 Base-Backbone interact. energy: -0.345 local terms energy: -118.702563 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -359.431687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.431687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.801254 (E_RNA) where: Base-Base interactions energy: -237.017 where: short stacking energy: -108.322 Base-Backbone interact. energy: -0.119 local terms energy: -122.664640 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -369.170901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.170901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.359321 (E_RNA) where: Base-Base interactions energy: -250.188 where: short stacking energy: -106.199 Base-Backbone interact. energy: -0.500 local terms energy: -118.671785 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -348.316879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.316879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.600267 (E_RNA) where: Base-Base interactions energy: -239.541 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.280 local terms energy: -108.779625 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -331.446240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.446240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.975894 (E_RNA) where: Base-Base interactions energy: -230.695 where: short stacking energy: -102.642 Base-Backbone interact. energy: -0.046 local terms energy: -101.234757 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -262.193389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.193389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.570959 (E_RNA) where: Base-Base interactions energy: -178.707 where: short stacking energy: -81.406 Base-Backbone interact. energy: -0.434 local terms energy: -95.430196 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 12.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -315.189427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.189427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.208724 (E_RNA) where: Base-Base interactions energy: -211.579 where: short stacking energy: -82.028 Base-Backbone interact. energy: -0.242 local terms energy: -103.387755 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -29.344 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: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -392.874855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.874855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.458183 (E_RNA) where: Base-Base interactions energy: -264.971 where: short stacking energy: -118.146 Base-Backbone interact. energy: -0.002 local terms energy: -128.484897 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -32.696 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -381.273071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.273071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.418390 (E_RNA) where: Base-Base interactions energy: -251.220 where: short stacking energy: -110.436 Base-Backbone interact. energy: -0.032 local terms energy: -130.166275 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -35.746 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -374.152785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.152785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.312428 (E_RNA) where: Base-Base interactions energy: -256.057 where: short stacking energy: -114.613 Base-Backbone interact. energy: -0.763 local terms energy: -117.492930 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -364.081467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.081467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.491852 (E_RNA) where: Base-Base interactions energy: -245.850 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.016 local terms energy: -118.626334 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -32.562 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: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -353.394012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.394012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.046075 (E_RNA) where: Base-Base interactions energy: -246.475 where: short stacking energy: -104.392 Base-Backbone interact. energy: -0.065 local terms energy: -107.506289 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -29.701 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: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -354.210361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.210361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.890487 (E_RNA) where: Base-Base interactions energy: -235.948 where: short stacking energy: -98.489 Base-Backbone interact. energy: -0.017 local terms energy: -118.925510 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -33.093 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: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -342.679726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.679726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.917301 (E_RNA) where: Base-Base interactions energy: -238.531 where: short stacking energy: -107.976 Base-Backbone interact. energy: 2.163 local terms energy: -106.549441 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -32.932 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: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -282.140743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.140743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.439037 (E_RNA) where: Base-Base interactions energy: -192.676 where: short stacking energy: -72.690 Base-Backbone interact. energy: -0.858 local terms energy: -103.905376 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 15.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -338.842579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.842579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.477957 (E_RNA) where: Base-Base interactions energy: -226.513 where: short stacking energy: -101.366 Base-Backbone interact. energy: 0.463 local terms energy: -113.428260 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -28.704 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: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -333.945261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.945261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.167933 (E_RNA) where: Base-Base interactions energy: -224.558 where: short stacking energy: -94.488 Base-Backbone interact. energy: -0.027 local terms energy: -109.583020 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -400.759095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.759095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.867477 (E_RNA) where: Base-Base interactions energy: -267.609 where: short stacking energy: -123.861 Base-Backbone interact. energy: -0.746 local terms energy: -132.513277 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -383.683716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.683716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.711124 (E_RNA) where: Base-Base interactions energy: -262.054 where: short stacking energy: -121.778 Base-Backbone interact. energy: 0.220 local terms energy: -121.877171 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -382.379175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.379175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.478172 (E_RNA) where: Base-Base interactions energy: -253.798 where: short stacking energy: -118.782 Base-Backbone interact. energy: -0.885 local terms energy: -127.794895 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -369.477314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.477314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.620690 (E_RNA) where: Base-Base interactions energy: -260.850 where: short stacking energy: -113.740 Base-Backbone interact. energy: -0.166 local terms energy: -108.604070 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -359.342065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.342065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.732594 (E_RNA) where: Base-Base interactions energy: -245.147 where: short stacking energy: -112.315 Base-Backbone interact. energy: 1.043 local terms energy: -115.628696 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -34.731 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: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -360.000871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.000871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.273831 (E_RNA) where: Base-Base interactions energy: -244.953 where: short stacking energy: -111.804 Base-Backbone interact. energy: 1.419 local terms energy: -116.739660 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -34.944 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: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -342.598973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.598973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.864504 (E_RNA) where: Base-Base interactions energy: -241.861 where: short stacking energy: -106.035 Base-Backbone interact. energy: 1.210 local terms energy: -102.213753 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -312.919578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.919578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.832552 (E_RNA) where: Base-Base interactions energy: -220.750 where: short stacking energy: -96.902 Base-Backbone interact. energy: -0.046 local terms energy: -106.036854 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 13.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -330.323003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.323003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.038508 (E_RNA) where: Base-Base interactions energy: -222.077 where: short stacking energy: -102.231 Base-Backbone interact. energy: -0.005 local terms energy: -108.956322 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -39.062 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: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -317.174484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.174484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.519552 (E_RNA) where: Base-Base interactions energy: -224.887 where: short stacking energy: -90.147 Base-Backbone interact. energy: 0.170 local terms energy: -92.802657 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -26.649 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: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -398.413042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.413042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.682884 (E_RNA) where: Base-Base interactions energy: -273.011 where: short stacking energy: -121.329 Base-Backbone interact. energy: -0.002 local terms energy: -125.669950 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -389.890831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.890831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.294500 (E_RNA) where: Base-Base interactions energy: -260.869 where: short stacking energy: -119.938 Base-Backbone interact. energy: 1.274 local terms energy: -130.699566 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -376.805545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.805545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.834443 (E_RNA) where: Base-Base interactions energy: -259.214 where: short stacking energy: -112.406 Base-Backbone interact. energy: -0.172 local terms energy: -117.448379 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -37.210 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: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -367.097322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.097322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.344552 (E_RNA) where: Base-Base interactions energy: -248.070 where: short stacking energy: -111.528 Base-Backbone interact. energy: -1.673 local terms energy: -117.602044 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -33.884 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: 37 Temperature: 1.100000 Total energy: -368.860105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.860105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.972108 (E_RNA) where: Base-Base interactions energy: -252.385 where: short stacking energy: -109.858 Base-Backbone interact. energy: -0.489 local terms energy: -116.097199 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -32.066 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: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -359.007008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.007008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.406378 (E_RNA) where: Base-Base interactions energy: -240.659 where: short stacking energy: -106.905 Base-Backbone interact. energy: -0.011 local terms energy: -118.735838 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -352.552073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.552073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.837079 (E_RNA) where: Base-Base interactions energy: -238.970 where: short stacking energy: -99.477 Base-Backbone interact. energy: -0.150 local terms energy: -113.716362 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -333.238771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.238771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.051934 (E_RNA) where: Base-Base interactions energy: -225.291 where: short stacking energy: -99.198 Base-Backbone interact. energy: -0.190 local terms energy: -108.570922 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -28.821 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: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -289.604120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.604120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.330115 (E_RNA) where: Base-Base interactions energy: -201.008 where: short stacking energy: -86.193 Base-Backbone interact. energy: -0.612 local terms energy: -104.710256 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 16.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -324.003091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.003091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.318597 (E_RNA) where: Base-Base interactions energy: -224.071 where: short stacking energy: -97.282 Base-Backbone interact. energy: -0.407 local terms energy: -99.841173 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -29.550 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: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -393.434274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.434274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.625599 (E_RNA) where: Base-Base interactions energy: -263.504 where: short stacking energy: -121.195 Base-Backbone interact. energy: -0.074 local terms energy: -130.047625 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -390.800525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.800525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.126954 (E_RNA) where: Base-Base interactions energy: -262.007 where: short stacking energy: -117.962 Base-Backbone interact. energy: -0.323 local terms energy: -128.796805 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -33.719 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: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -373.616060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.616060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.974511 (E_RNA) where: Base-Base interactions energy: -255.155 where: short stacking energy: -112.739 Base-Backbone interact. energy: -0.296 local terms energy: -118.524009 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -36.234 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -378.826481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.826481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.860791 (E_RNA) where: Base-Base interactions energy: -258.332 where: short stacking energy: -108.918 Base-Backbone interact. energy: -0.177 local terms energy: -120.351584 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -30.634 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: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -364.480383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.480383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.585832 (E_RNA) where: Base-Base interactions energy: -242.168 where: short stacking energy: -111.528 Base-Backbone interact. energy: -0.573 local terms energy: -121.844750 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -35.399 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: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -347.019105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.019105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.702096 (E_RNA) where: Base-Base interactions energy: -241.138 where: short stacking energy: -104.153 Base-Backbone interact. energy: -0.440 local terms energy: -106.123508 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -338.061353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.061353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.625725 (E_RNA) where: Base-Base interactions energy: -233.745 where: short stacking energy: -99.864 Base-Backbone interact. energy: 0.527 local terms energy: -105.408187 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -342.835917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.835917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.096830 (E_RNA) where: Base-Base interactions energy: -235.223 where: short stacking energy: -107.077 Base-Backbone interact. energy: -0.140 local terms energy: -107.733811 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -31.955 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: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -334.062083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.062083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.348732 (E_RNA) where: Base-Base interactions energy: -228.183 where: short stacking energy: -103.294 Base-Backbone interact. energy: -0.004 local terms energy: -106.162275 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -265.907469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.907469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.720667 (E_RNA) where: Base-Base interactions energy: -184.776 where: short stacking energy: -81.350 Base-Backbone interact. energy: -0.920 local terms energy: -91.024204 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 10.813 (S_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: 39 Temperature: 0.900000 Total energy: -403.723215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.723215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.726582 (E_RNA) where: Base-Base interactions energy: -275.230 where: short stacking energy: -127.946 Base-Backbone interact. energy: -0.257 local terms energy: -128.239931 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -379.716059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.716059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.936557 (E_RNA) where: Base-Base interactions energy: -256.800 where: short stacking energy: -111.402 Base-Backbone interact. energy: -0.468 local terms energy: -122.669073 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -35.196 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: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -383.661868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.661868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.920666 (E_RNA) where: Base-Base interactions energy: -253.893 where: short stacking energy: -116.224 Base-Backbone interact. energy: -0.001 local terms energy: -130.026383 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -365.118595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.118595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.399496 (E_RNA) where: Base-Base interactions energy: -240.826 where: short stacking energy: -111.924 Base-Backbone interact. energy: -0.092 local terms energy: -124.481291 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -366.246308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.246308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.322883 (E_RNA) where: Base-Base interactions energy: -247.950 where: short stacking energy: -107.440 Base-Backbone interact. energy: -0.791 local terms energy: -117.581593 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -354.726093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.726093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.988029 (E_RNA) where: Base-Base interactions energy: -249.292 where: short stacking energy: -104.845 Base-Backbone interact. energy: -0.072 local terms energy: -105.623980 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -31.578 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: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -351.092176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.092176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.551622 (E_RNA) where: Base-Base interactions energy: -239.174 where: short stacking energy: -98.480 Base-Backbone interact. energy: 0.371 local terms energy: -112.748195 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -355.004740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.004740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.316204 (E_RNA) where: Base-Base interactions energy: -238.189 where: short stacking energy: -105.842 Base-Backbone interact. energy: -0.808 local terms energy: -116.319817 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -304.307101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.307101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.967150 (E_RNA) where: Base-Base interactions energy: -208.185 where: short stacking energy: -86.577 Base-Backbone interact. energy: -0.747 local terms energy: -96.035014 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -274.903127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.903127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.002467 (E_RNA) where: Base-Base interactions energy: -205.028 where: short stacking energy: -83.601 Base-Backbone interact. energy: -0.918 local terms energy: -82.055807 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 13.099 (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: 40 Temperature: 0.900000 Total energy: -391.298013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.298013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.386262 (E_RNA) where: Base-Base interactions energy: -262.161 where: short stacking energy: -118.477 Base-Backbone interact. energy: -0.055 local terms energy: -129.170525 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -379.924917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.924917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.050481 (E_RNA) where: Base-Base interactions energy: -259.891 where: short stacking energy: -116.582 Base-Backbone interact. energy: -0.191 local terms energy: -119.968148 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -377.018332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.018332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.552059 (E_RNA) where: Base-Base interactions energy: -267.060 where: short stacking energy: -118.240 Base-Backbone interact. energy: -0.003 local terms energy: -110.489486 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -372.100438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.100438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.341239 (E_RNA) where: Base-Base interactions energy: -249.355 where: short stacking energy: -114.433 Base-Backbone interact. energy: 0.268 local terms energy: -123.254212 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -37.626 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: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -372.884933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.884933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.124540 (E_RNA) where: Base-Base interactions energy: -267.219 where: short stacking energy: -114.729 Base-Backbone interact. energy: -0.456 local terms energy: -105.449583 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -360.670583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.670583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.034631 (E_RNA) where: Base-Base interactions energy: -252.679 where: short stacking energy: -111.572 Base-Backbone interact. energy: -0.303 local terms energy: -108.053030 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -348.969641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.969641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.266877 (E_RNA) where: Base-Base interactions energy: -239.073 where: short stacking energy: -97.401 Base-Backbone interact. energy: -0.092 local terms energy: -110.102028 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -332.865625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.865625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.574981 (E_RNA) where: Base-Base interactions energy: -221.786 where: short stacking energy: -90.158 Base-Backbone interact. energy: -0.002 local terms energy: -111.787128 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -323.484573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.484573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.933269 (E_RNA) where: Base-Base interactions energy: -224.075 where: short stacking energy: -100.708 Base-Backbone interact. energy: 0.082 local terms energy: -99.939511 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -29.659 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: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -291.028408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.028408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.022171 (E_RNA) where: Base-Base interactions energy: -214.005 where: short stacking energy: -79.659 Base-Backbone interact. energy: -0.652 local terms energy: -91.364966 where: bonds (distance) C4'-P energy: -10.408 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 14.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -391.224579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.224579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.224579 (E_RNA) where: Base-Base interactions energy: -269.691 where: short stacking energy: -118.091 Base-Backbone interact. energy: -0.411 local terms energy: -121.122718 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -387.287160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.287160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.505389 (E_RNA) where: Base-Base interactions energy: -270.083 where: short stacking energy: -115.993 Base-Backbone interact. energy: -0.033 local terms energy: -117.388768 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -389.654679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.654679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.667572 (E_RNA) where: Base-Base interactions energy: -268.437 where: short stacking energy: -108.281 Base-Backbone interact. energy: -0.072 local terms energy: -121.158300 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -371.367732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.367732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.416832 (E_RNA) where: Base-Base interactions energy: -248.623 where: short stacking energy: -107.941 Base-Backbone interact. energy: -0.691 local terms energy: -122.102871 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -34.465 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: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -367.393755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.393755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.581226 (E_RNA) where: Base-Base interactions energy: -251.423 where: short stacking energy: -114.489 Base-Backbone interact. energy: -0.097 local terms energy: -116.061292 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -358.436390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.436390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.746757 (E_RNA) where: Base-Base interactions energy: -240.108 where: short stacking energy: -107.098 Base-Backbone interact. energy: -0.002 local terms energy: -118.636644 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -354.408331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.408331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.609269 (E_RNA) where: Base-Base interactions energy: -232.723 where: short stacking energy: -104.295 Base-Backbone interact. energy: 1.767 local terms energy: -123.652571 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -35.859 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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -344.885940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.885940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.441966 (E_RNA) where: Base-Base interactions energy: -241.050 where: short stacking energy: -105.592 Base-Backbone interact. energy: -0.017 local terms energy: -104.374986 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -31.305 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: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -331.917028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.917028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.741796 (E_RNA) where: Base-Base interactions energy: -236.629 where: short stacking energy: -101.769 Base-Backbone interact. energy: -0.472 local terms energy: -95.641154 where: bonds (distance) C4'-P energy: -9.085 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -34.526 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: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -256.481262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.481262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.723973 (E_RNA) where: Base-Base interactions energy: -186.805 where: short stacking energy: -73.339 Base-Backbone interact. energy: -0.487 local terms energy: -80.431819 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 11.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -387.761993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.761993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.004365 (E_RNA) where: Base-Base interactions energy: -254.760 where: short stacking energy: -113.237 Base-Backbone interact. energy: -0.253 local terms energy: -132.991908 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -387.855642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.855642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.904367 (E_RNA) where: Base-Base interactions energy: -270.938 where: short stacking energy: -119.669 Base-Backbone interact. energy: -0.011 local terms energy: -116.955321 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -385.444313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.444313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.708813 (E_RNA) where: Base-Base interactions energy: -251.733 where: short stacking energy: -113.984 Base-Backbone interact. energy: -0.004 local terms energy: -133.971722 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -35.777 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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -367.771532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.771532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.902377 (E_RNA) where: Base-Base interactions energy: -247.852 where: short stacking energy: -107.958 Base-Backbone interact. energy: -0.491 local terms energy: -119.560061 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -360.349578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.349578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.497872 (E_RNA) where: Base-Base interactions energy: -243.590 where: short stacking energy: -104.999 Base-Backbone interact. energy: -0.030 local terms energy: -116.878021 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -34.757 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: 42 Temperature: 1.150000 Total energy: -351.074221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.074221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.122226 (E_RNA) where: Base-Base interactions energy: -240.696 where: short stacking energy: -102.314 Base-Backbone interact. energy: -0.508 local terms energy: -109.918663 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -28.117 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: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -350.661742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.661742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.697003 (E_RNA) where: Base-Base interactions energy: -243.796 where: short stacking energy: -110.701 Base-Backbone interact. energy: -0.484 local terms energy: -106.417410 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -341.713755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.713755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.870171 (E_RNA) where: Base-Base interactions energy: -234.333 where: short stacking energy: -109.958 Base-Backbone interact. energy: -0.008 local terms energy: -107.529191 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -352.161449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.161449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.244016 (E_RNA) where: Base-Base interactions energy: -240.369 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.093 local terms energy: -111.782202 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -32.203 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: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -283.583099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.583099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.607976 (E_RNA) where: Base-Base interactions energy: -202.849 where: short stacking energy: -88.629 Base-Backbone interact. energy: 0.706 local terms energy: -82.464963 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -11.471 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -398.663591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.663591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.968323 (E_RNA) where: Base-Base interactions energy: -267.072 where: short stacking energy: -122.948 Base-Backbone interact. energy: -0.190 local terms energy: -131.706094 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -38.348 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: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -399.363442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.363442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.493764 (E_RNA) where: Base-Base interactions energy: -271.094 where: short stacking energy: -121.608 Base-Backbone interact. energy: -0.621 local terms energy: -127.778242 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -381.040351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.040351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.063178 (E_RNA) where: Base-Base interactions energy: -258.256 where: short stacking energy: -111.315 Base-Backbone interact. energy: -0.651 local terms energy: -122.156131 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -371.228185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.228185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.330884 (E_RNA) where: Base-Base interactions energy: -256.077 where: short stacking energy: -110.487 Base-Backbone interact. energy: -0.538 local terms energy: -114.715674 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -364.418077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.418077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.482759 (E_RNA) where: Base-Base interactions energy: -251.640 where: short stacking energy: -110.665 Base-Backbone interact. energy: -0.532 local terms energy: -112.311389 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -359.202542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.202542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.443130 (E_RNA) where: Base-Base interactions energy: -246.398 where: short stacking energy: -114.151 Base-Backbone interact. energy: 0.987 local terms energy: -114.032543 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -336.666522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.666522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.764354 (E_RNA) where: Base-Base interactions energy: -225.898 where: short stacking energy: -98.486 Base-Backbone interact. energy: -0.001 local terms energy: -110.864481 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -34.285 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: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -358.132938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.132938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.404189 (E_RNA) where: Base-Base interactions energy: -246.731 where: short stacking energy: -108.663 Base-Backbone interact. energy: -0.006 local terms energy: -111.666479 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -331.457661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.457661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.268426 (E_RNA) where: Base-Base interactions energy: -222.792 where: short stacking energy: -93.074 Base-Backbone interact. energy: -0.526 local terms energy: -108.950217 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -309.368026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.368026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.570731 (E_RNA) where: Base-Base interactions energy: -213.134 where: short stacking energy: -90.202 Base-Backbone interact. energy: -0.006 local terms energy: -96.431087 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -22.351 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: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -383.017032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.017032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.573803 (E_RNA) where: Base-Base interactions energy: -262.044 where: short stacking energy: -116.662 Base-Backbone interact. energy: -0.552 local terms energy: -120.978401 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -36.572 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: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -383.145996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.145996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.350179 (E_RNA) where: Base-Base interactions energy: -259.053 where: short stacking energy: -110.777 Base-Backbone interact. energy: -0.109 local terms energy: -124.188778 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -375.171206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.171206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.384993 (E_RNA) where: Base-Base interactions energy: -252.398 where: short stacking energy: -117.296 Base-Backbone interact. energy: -0.056 local terms energy: -122.931178 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -35.330 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: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -365.494414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.494414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.892298 (E_RNA) where: Base-Base interactions energy: -248.983 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.186 local terms energy: -116.723207 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -357.194246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.194246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.254652 (E_RNA) where: Base-Base interactions energy: -242.734 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.321 local terms energy: -114.200230 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -352.132547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.132547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.144869 (E_RNA) where: Base-Base interactions energy: -239.874 where: short stacking energy: -105.578 Base-Backbone interact. energy: -0.352 local terms energy: -111.919144 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -351.705714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.705714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.941080 (E_RNA) where: Base-Base interactions energy: -242.303 where: short stacking energy: -107.929 Base-Backbone interact. energy: -0.004 local terms energy: -109.633632 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -358.581164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.581164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.710509 (E_RNA) where: Base-Base interactions energy: -244.085 where: short stacking energy: -117.039 Base-Backbone interact. energy: 0.143 local terms energy: -114.768175 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -37.614 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: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -339.461287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.461287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.610556 (E_RNA) where: Base-Base interactions energy: -229.404 where: short stacking energy: -103.202 Base-Backbone interact. energy: -0.024 local terms energy: -110.182572 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -338.559742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.559742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.706250 (E_RNA) where: Base-Base interactions energy: -222.863 where: short stacking energy: -89.478 Base-Backbone interact. energy: -0.658 local terms energy: -115.185835 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -393.575031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.575031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.589564 (E_RNA) where: Base-Base interactions energy: -265.986 where: short stacking energy: -117.311 Base-Backbone interact. energy: -0.001 local terms energy: -127.602699 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -39.279 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: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -386.960009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.960009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.031521 (E_RNA) where: Base-Base interactions energy: -259.234 where: short stacking energy: -114.280 Base-Backbone interact. energy: -0.514 local terms energy: -127.283346 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -373.508878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.508878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.902737 (E_RNA) where: Base-Base interactions energy: -254.687 where: short stacking energy: -121.198 Base-Backbone interact. energy: -0.156 local terms energy: -119.059181 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -372.230237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.230237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.530885 (E_RNA) where: Base-Base interactions energy: -253.077 where: short stacking energy: -115.949 Base-Backbone interact. energy: -0.019 local terms energy: -119.434495 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -368.167047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.167047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.529095 (E_RNA) where: Base-Base interactions energy: -259.956 where: short stacking energy: -110.365 Base-Backbone interact. energy: -0.016 local terms energy: -108.556839 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -358.850807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.850807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.910344 (E_RNA) where: Base-Base interactions energy: -253.468 where: short stacking energy: -109.226 Base-Backbone interact. energy: 1.120 local terms energy: -106.562363 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -347.731516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.731516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.990013 (E_RNA) where: Base-Base interactions energy: -239.443 where: short stacking energy: -107.831 Base-Backbone interact. energy: -0.333 local terms energy: -108.213728 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -33.228 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: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -347.510078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.510078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.617346 (E_RNA) where: Base-Base interactions energy: -237.817 where: short stacking energy: -103.545 Base-Backbone interact. energy: -0.237 local terms energy: -109.563560 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -33.787 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: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -347.156451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.156451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.894107 (E_RNA) where: Base-Base interactions energy: -227.163 where: short stacking energy: -102.052 Base-Backbone interact. energy: -0.166 local terms energy: -120.564471 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -34.831 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: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -344.634323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.634323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.817199 (E_RNA) where: Base-Base interactions energy: -240.838 where: short stacking energy: -108.421 Base-Backbone interact. energy: -0.055 local terms energy: -103.923743 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -32.131 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: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -391.543837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.543837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.906693 (E_RNA) where: Base-Base interactions energy: -267.850 where: short stacking energy: -126.642 Base-Backbone interact. energy: -0.020 local terms energy: -124.036215 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -394.155568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.155568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.393548 (E_RNA) where: Base-Base interactions energy: -265.292 where: short stacking energy: -115.774 Base-Backbone interact. energy: -0.510 local terms energy: -128.591273 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -36.856 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: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -381.660215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.660215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.719677 (E_RNA) where: Base-Base interactions energy: -262.499 where: short stacking energy: -114.665 Base-Backbone interact. energy: -0.023 local terms energy: -119.197074 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -377.409256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.409256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.611359 (E_RNA) where: Base-Base interactions energy: -252.046 where: short stacking energy: -117.388 Base-Backbone interact. energy: -0.491 local terms energy: -125.074658 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -361.516438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.516438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.939030 (E_RNA) where: Base-Base interactions energy: -245.542 where: short stacking energy: -114.370 Base-Backbone interact. energy: -0.169 local terms energy: -116.227610 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -358.720885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.720885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.871421 (E_RNA) where: Base-Base interactions energy: -248.085 where: short stacking energy: -108.084 Base-Backbone interact. energy: -0.393 local terms energy: -110.393854 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -345.313336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.313336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.386070 (E_RNA) where: Base-Base interactions energy: -242.000 where: short stacking energy: -107.710 Base-Backbone interact. energy: 1.034 local terms energy: -104.420981 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -335.194157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.194157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.574152 (E_RNA) where: Base-Base interactions energy: -232.955 where: short stacking energy: -94.569 Base-Backbone interact. energy: -0.089 local terms energy: -102.530722 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -35.555 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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -337.530316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.530316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.948335 (E_RNA) where: Base-Base interactions energy: -228.617 where: short stacking energy: -102.120 Base-Backbone interact. energy: 1.840 local terms energy: -111.170433 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -309.516342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.516342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.397171 (E_RNA) where: Base-Base interactions energy: -212.641 where: short stacking energy: -96.732 Base-Backbone interact. energy: -0.697 local terms energy: -98.058841 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -394.794918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.794918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.852582 (E_RNA) where: Base-Base interactions energy: -271.218 where: short stacking energy: -117.415 Base-Backbone interact. energy: -0.013 local terms energy: -123.621975 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -386.982118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.982118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.058353 (E_RNA) where: Base-Base interactions energy: -263.287 where: short stacking energy: -119.694 Base-Backbone interact. energy: -0.689 local terms energy: -123.082351 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -377.974641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.974641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.289685 (E_RNA) where: Base-Base interactions energy: -251.963 where: short stacking energy: -111.219 Base-Backbone interact. energy: -0.295 local terms energy: -126.032451 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -35.330 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: 47 Temperature: 1.050000 Total energy: -384.772960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.772960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.058357 (E_RNA) where: Base-Base interactions energy: -263.580 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.075 local terms energy: -121.403202 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -36.674 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: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -364.790279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.790279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.430743 (E_RNA) where: Base-Base interactions energy: -254.119 where: short stacking energy: -113.215 Base-Backbone interact. energy: -0.855 local terms energy: -110.456690 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -33.995 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: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -355.298707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.298707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.431761 (E_RNA) where: Base-Base interactions energy: -242.119 where: short stacking energy: -106.873 Base-Backbone interact. energy: -0.101 local terms energy: -113.212074 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -32.498 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: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -347.721296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.721296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.034631 (E_RNA) where: Base-Base interactions energy: -232.387 where: short stacking energy: -104.837 Base-Backbone interact. energy: -0.009 local terms energy: -115.638760 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -32.423 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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -332.055156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.055156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.372384 (E_RNA) where: Base-Base interactions energy: -229.476 where: short stacking energy: -104.780 Base-Backbone interact. energy: -0.116 local terms energy: -102.780403 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -335.671699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.671699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.133158 (E_RNA) where: Base-Base interactions energy: -226.403 where: short stacking energy: -97.498 Base-Backbone interact. energy: -0.077 local terms energy: -109.652425 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -29.687 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: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -291.473218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.473218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.909761 (E_RNA) where: Base-Base interactions energy: -194.654 where: short stacking energy: -79.867 Base-Backbone interact. energy: -0.443 local terms energy: -97.813240 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -393.564914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.564914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.701987 (E_RNA) where: Base-Base interactions energy: -268.446 where: short stacking energy: -125.296 Base-Backbone interact. energy: -0.240 local terms energy: -125.015787 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -380.313541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.313541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.429852 (E_RNA) where: Base-Base interactions energy: -252.056 where: short stacking energy: -115.794 Base-Backbone interact. energy: -0.024 local terms energy: -128.349551 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -371.981234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.981234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.108540 (E_RNA) where: Base-Base interactions energy: -255.624 where: short stacking energy: -115.713 Base-Backbone interact. energy: -0.746 local terms energy: -115.738919 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -365.083488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.083488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.269078 (E_RNA) where: Base-Base interactions energy: -243.680 where: short stacking energy: -111.991 Base-Backbone interact. energy: -0.107 local terms energy: -121.481375 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -362.026447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.026447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.210269 (E_RNA) where: Base-Base interactions energy: -249.954 where: short stacking energy: -104.409 Base-Backbone interact. energy: -0.034 local terms energy: -112.222080 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -361.355914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.355914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.710540 (E_RNA) where: Base-Base interactions energy: -239.222 where: short stacking energy: -105.470 Base-Backbone interact. energy: -0.091 local terms energy: -122.397176 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -347.179025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.179025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.835423 (E_RNA) where: Base-Base interactions energy: -240.572 where: short stacking energy: -96.500 Base-Backbone interact. energy: -1.160 local terms energy: -106.103336 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -35.125 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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -334.673898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.673898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.840365 (E_RNA) where: Base-Base interactions energy: -228.374 where: short stacking energy: -103.226 Base-Backbone interact. energy: -0.103 local terms energy: -106.363129 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -30.221 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: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -331.094532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.094532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.364271 (E_RNA) where: Base-Base interactions energy: -225.714 where: short stacking energy: -95.964 Base-Backbone interact. energy: -0.001 local terms energy: -105.649863 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -30.075 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: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -323.905724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.905724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.177480 (E_RNA) where: Base-Base interactions energy: -225.351 where: short stacking energy: -99.186 Base-Backbone interact. energy: -0.058 local terms energy: -98.769136 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -30.623 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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -396.326312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.326312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.352718 (E_RNA) where: Base-Base interactions energy: -268.000 where: short stacking energy: -122.106 Base-Backbone interact. energy: -0.104 local terms energy: -128.249267 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -382.753145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.753145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.982048 (E_RNA) where: Base-Base interactions energy: -258.518 where: short stacking energy: -108.898 Base-Backbone interact. energy: -0.240 local terms energy: -124.224170 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -377.648437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.648437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.808662 (E_RNA) where: Base-Base interactions energy: -257.533 where: short stacking energy: -115.380 Base-Backbone interact. energy: -0.035 local terms energy: -120.240510 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -34.786 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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -366.669829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.669829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.919758 (E_RNA) where: Base-Base interactions energy: -242.612 where: short stacking energy: -101.013 Base-Backbone interact. energy: -0.398 local terms energy: -123.910076 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -368.914558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.914558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.152744 (E_RNA) where: Base-Base interactions energy: -247.117 where: short stacking energy: -107.902 Base-Backbone interact. energy: 0.670 local terms energy: -122.705921 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -34.349 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: 49 Temperature: 1.150000 Total energy: -347.689480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.689480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.087174 (E_RNA) where: Base-Base interactions energy: -235.718 where: short stacking energy: -104.982 Base-Backbone interact. energy: -0.993 local terms energy: -111.375497 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -32.555 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: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -353.827126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.827126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.195905 (E_RNA) where: Base-Base interactions energy: -238.888 where: short stacking energy: -100.417 Base-Backbone interact. energy: -0.002 local terms energy: -115.306197 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -335.749723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.749723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.017201 (E_RNA) where: Base-Base interactions energy: -217.910 where: short stacking energy: -92.141 Base-Backbone interact. energy: -0.644 local terms energy: -117.462477 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -325.334424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.334424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.122707 (E_RNA) where: Base-Base interactions energy: -214.403 where: short stacking energy: -88.190 Base-Backbone interact. energy: -0.120 local terms energy: -111.599769 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -323.070119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.070119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.363938 (E_RNA) where: Base-Base interactions energy: -221.395 where: short stacking energy: -91.462 Base-Backbone interact. energy: -0.173 local terms energy: -101.795638 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -27.723 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: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -390.025782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.025782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.025782 (E_RNA) where: Base-Base interactions energy: -269.093 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.132 local terms energy: -120.800294 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -34.227 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: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -383.991423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.991423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.264211 (E_RNA) where: Base-Base interactions energy: -265.337 where: short stacking energy: -122.976 Base-Backbone interact. energy: -0.003 local terms energy: -118.924135 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -36.821 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -387.029654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.029654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.093192 (E_RNA) where: Base-Base interactions energy: -258.404 where: short stacking energy: -114.494 Base-Backbone interact. energy: -0.756 local terms energy: -127.933439 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -33.542 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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -362.615343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.615343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.980048 (E_RNA) where: Base-Base interactions energy: -256.386 where: short stacking energy: -108.935 Base-Backbone interact. energy: -0.138 local terms energy: -106.456467 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -32.372 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: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -360.129949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.129949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.624227 (E_RNA) where: Base-Base interactions energy: -247.452 where: short stacking energy: -114.538 Base-Backbone interact. energy: -0.016 local terms energy: -113.156058 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -349.571976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.571976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.748783 (E_RNA) where: Base-Base interactions energy: -238.465 where: short stacking energy: -106.957 Base-Backbone interact. energy: -0.007 local terms energy: -111.276248 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -346.515163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.515163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.746976 (E_RNA) where: Base-Base interactions energy: -237.508 where: short stacking energy: -105.478 Base-Backbone interact. energy: -0.006 local terms energy: -109.232660 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -348.031735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.031735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.532782 (E_RNA) where: Base-Base interactions energy: -231.269 where: short stacking energy: -107.548 Base-Backbone interact. energy: -0.002 local terms energy: -117.261706 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -336.184862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.184862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.290976 (E_RNA) where: Base-Base interactions energy: -231.306 where: short stacking energy: -95.871 Base-Backbone interact. energy: -1.166 local terms energy: -103.819395 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -330.090014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.090014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.181103 (E_RNA) where: Base-Base interactions energy: -242.189 where: short stacking energy: -98.477 Base-Backbone interact. energy: -0.098 local terms energy: -87.893953 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -384.653559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.653559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.745946 (E_RNA) where: Base-Base interactions energy: -263.529 where: short stacking energy: -117.886 Base-Backbone interact. energy: -0.004 local terms energy: -121.213372 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -384.398557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.398557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.520455 (E_RNA) where: Base-Base interactions energy: -271.149 where: short stacking energy: -121.958 Base-Backbone interact. energy: 4.150 local terms energy: -117.521428 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -36.725 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -386.007044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.007044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.362596 (E_RNA) where: Base-Base interactions energy: -258.523 where: short stacking energy: -120.002 Base-Backbone interact. energy: -0.006 local terms energy: -127.833911 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -36.267 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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -371.627638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.627638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.976013 (E_RNA) where: Base-Base interactions energy: -253.466 where: short stacking energy: -113.796 Base-Backbone interact. energy: -0.990 local terms energy: -117.520501 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -362.116051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.116051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.446424 (E_RNA) where: Base-Base interactions energy: -247.432 where: short stacking energy: -108.645 Base-Backbone interact. energy: 0.479 local terms energy: -115.493702 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -376.144177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.144177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.234849 (E_RNA) where: Base-Base interactions energy: -263.813 where: short stacking energy: -119.586 Base-Backbone interact. energy: -0.001 local terms energy: -112.420509 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -34.182 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: 51 Temperature: 1.200000 Total energy: -340.261264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.261264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.602888 (E_RNA) where: Base-Base interactions energy: -231.766 where: short stacking energy: -93.600 Base-Backbone interact. energy: 0.049 local terms energy: -108.885505 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -28.467 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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -339.849630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.849630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.784317 (E_RNA) where: Base-Base interactions energy: -223.803 where: short stacking energy: -107.256 Base-Backbone interact. energy: -0.002 local terms energy: -116.979594 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -36.072 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: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -322.390820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.390820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.730797 (E_RNA) where: Base-Base interactions energy: -228.679 where: short stacking energy: -93.404 Base-Backbone interact. energy: -0.108 local terms energy: -93.943093 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -316.075574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.075574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.159599 (E_RNA) where: Base-Base interactions energy: -221.116 where: short stacking energy: -88.808 Base-Backbone interact. energy: -0.931 local terms energy: -95.112111 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -392.731444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.731444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.797170 (E_RNA) where: Base-Base interactions energy: -267.808 where: short stacking energy: -117.958 Base-Backbone interact. energy: -0.624 local terms energy: -124.365410 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -379.590992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.590992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.936041 (E_RNA) where: Base-Base interactions energy: -261.288 where: short stacking energy: -118.328 Base-Backbone interact. energy: -0.001 local terms energy: -118.647062 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -36.591 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: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -370.052508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.052508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.341461 (E_RNA) where: Base-Base interactions energy: -252.988 where: short stacking energy: -111.592 Base-Backbone interact. energy: -0.642 local terms energy: -116.711530 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -34.320 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: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -372.862855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.862855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.906585 (E_RNA) where: Base-Base interactions energy: -261.767 where: short stacking energy: -112.611 Base-Backbone interact. energy: -0.013 local terms energy: -111.127198 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -36.014 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -357.158465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.158465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.491795 (E_RNA) where: Base-Base interactions energy: -247.761 where: short stacking energy: -107.795 Base-Backbone interact. energy: -0.002 local terms energy: -109.729763 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -35.254 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -354.842350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.842350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.979524 (E_RNA) where: Base-Base interactions energy: -240.671 where: short stacking energy: -107.113 Base-Backbone interact. energy: -0.109 local terms energy: -114.199348 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -31.743 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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -356.127947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.127947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.342885 (E_RNA) where: Base-Base interactions energy: -237.453 where: short stacking energy: -100.720 Base-Backbone interact. energy: -0.484 local terms energy: -118.405420 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -30.480 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: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -343.240523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.240523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.548877 (E_RNA) where: Base-Base interactions energy: -230.897 where: short stacking energy: -105.381 Base-Backbone interact. energy: -0.019 local terms energy: -112.633608 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -327.507886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.507886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.275498 (E_RNA) where: Base-Base interactions energy: -225.332 where: short stacking energy: -95.231 Base-Backbone interact. energy: -0.028 local terms energy: -102.915347 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -27.351 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: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -319.466146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.466146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.982990 (E_RNA) where: Base-Base interactions energy: -220.036 where: short stacking energy: -92.399 Base-Backbone interact. energy: -0.004 local terms energy: -99.943424 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -28.842 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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -394.898086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.898086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.925147 (E_RNA) where: Base-Base interactions energy: -264.562 where: short stacking energy: -118.444 Base-Backbone interact. energy: -1.302 local terms energy: -129.061545 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -385.391037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.391037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.677858 (E_RNA) where: Base-Base interactions energy: -263.297 where: short stacking energy: -116.204 Base-Backbone interact. energy: -0.703 local terms energy: -121.678384 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -388.468755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.468755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.736860 (E_RNA) where: Base-Base interactions energy: -264.922 where: short stacking energy: -124.033 Base-Backbone interact. energy: -0.422 local terms energy: -123.391990 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -364.546936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.546936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.743703 (E_RNA) where: Base-Base interactions energy: -245.827 where: short stacking energy: -105.777 Base-Backbone interact. energy: -0.001 local terms energy: -118.915024 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -366.360600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.360600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.409123 (E_RNA) where: Base-Base interactions energy: -242.132 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.091 local terms energy: -124.186421 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -348.876086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.876086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.311932 (E_RNA) where: Base-Base interactions energy: -233.408 where: short stacking energy: -100.163 Base-Backbone interact. energy: -0.004 local terms energy: -115.899933 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -28.550 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: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -342.814915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.814915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.168190 (E_RNA) where: Base-Base interactions energy: -235.544 where: short stacking energy: -101.310 Base-Backbone interact. energy: 0.468 local terms energy: -108.092211 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -33.787 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -328.389997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.389997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.749921 (E_RNA) where: Base-Base interactions energy: -232.633 where: short stacking energy: -106.082 Base-Backbone interact. energy: -0.012 local terms energy: -96.104521 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -336.253844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.253844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.375227 (E_RNA) where: Base-Base interactions energy: -234.968 where: short stacking energy: -101.972 Base-Backbone interact. energy: 0.031 local terms energy: -101.438051 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -30.574 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: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -327.255319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.255319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.684482 (E_RNA) where: Base-Base interactions energy: -232.121 where: short stacking energy: -96.789 Base-Backbone interact. energy: 0.763 local terms energy: -96.327178 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -27.980 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: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -383.489786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.489786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.531201 (E_RNA) where: Base-Base interactions energy: -254.723 where: short stacking energy: -112.231 Base-Backbone interact. energy: -0.045 local terms energy: -128.762850 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -34.546 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -380.392287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.392287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.608253 (E_RNA) where: Base-Base interactions energy: -252.192 where: short stacking energy: -120.068 Base-Backbone interact. energy: -0.653 local terms energy: -127.763115 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -378.913541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.913541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.400452 (E_RNA) where: Base-Base interactions energy: -253.708 where: short stacking energy: -115.975 Base-Backbone interact. energy: 0.152 local terms energy: -125.844092 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -36.029 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: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -361.250207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.250207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.625044 (E_RNA) where: Base-Base interactions energy: -243.534 where: short stacking energy: -110.448 Base-Backbone interact. energy: -0.125 local terms energy: -117.966179 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -358.433112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.433112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.497885 (E_RNA) where: Base-Base interactions energy: -250.659 where: short stacking energy: -105.994 Base-Backbone interact. energy: -0.775 local terms energy: -107.063676 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -355.087001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.087001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.323142 (E_RNA) where: Base-Base interactions energy: -247.336 where: short stacking energy: -98.668 Base-Backbone interact. energy: 0.611 local terms energy: -108.597905 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -347.391874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.391874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.583983 (E_RNA) where: Base-Base interactions energy: -234.166 where: short stacking energy: -96.314 Base-Backbone interact. energy: -0.013 local terms energy: -113.404968 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -33.673 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: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -334.279396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.279396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.648961 (E_RNA) where: Base-Base interactions energy: -216.854 where: short stacking energy: -89.293 Base-Backbone interact. energy: -0.359 local terms energy: -117.436110 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -27.547 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: 54 Temperature: 1.300000 Total energy: -325.908117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.908117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.300539 (E_RNA) where: Base-Base interactions energy: -225.308 where: short stacking energy: -98.164 Base-Backbone interact. energy: -0.005 local terms energy: -100.987575 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -335.133097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.133097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.253846 (E_RNA) where: Base-Base interactions energy: -225.950 where: short stacking energy: -103.637 Base-Backbone interact. energy: -0.133 local terms energy: -109.170969 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -29.764 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: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -399.252402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.252402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.333245 (E_RNA) where: Base-Base interactions energy: -273.726 where: short stacking energy: -130.190 Base-Backbone interact. energy: -0.295 local terms energy: -125.312044 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -39.982 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -385.751302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.751302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.933115 (E_RNA) where: Base-Base interactions energy: -261.182 where: short stacking energy: -115.639 Base-Backbone interact. energy: -1.418 local terms energy: -123.333059 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -32.813 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: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -354.664856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.664856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.951418 (E_RNA) where: Base-Base interactions energy: -240.216 where: short stacking energy: -102.819 Base-Backbone interact. energy: -0.095 local terms energy: -114.640409 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -32.166 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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -375.273904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.273904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.710007 (E_RNA) where: Base-Base interactions energy: -255.898 where: short stacking energy: -105.971 Base-Backbone interact. energy: -0.196 local terms energy: -119.615555 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -364.481402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.481402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.870671 (E_RNA) where: Base-Base interactions energy: -247.638 where: short stacking energy: -110.908 Base-Backbone interact. energy: -0.618 local terms energy: -116.614578 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -354.163298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.163298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.418707 (E_RNA) where: Base-Base interactions energy: -243.719 where: short stacking energy: -112.407 Base-Backbone interact. energy: -0.498 local terms energy: -110.202339 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -36.645 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: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -353.648382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.648382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.860995 (E_RNA) where: Base-Base interactions energy: -240.631 where: short stacking energy: -94.322 Base-Backbone interact. energy: -0.748 local terms energy: -112.482104 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -336.836006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.836006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.008960 (E_RNA) where: Base-Base interactions energy: -226.811 where: short stacking energy: -102.534 Base-Backbone interact. energy: 0.610 local terms energy: -110.807308 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -35.738 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: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -306.422148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.422148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.927224 (E_RNA) where: Base-Base interactions energy: -212.660 where: short stacking energy: -88.342 Base-Backbone interact. energy: -0.162 local terms energy: -94.105536 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -25.421 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: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -323.629989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.629989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.805735 (E_RNA) where: Base-Base interactions energy: -219.357 where: short stacking energy: -97.300 Base-Backbone interact. energy: -0.002 local terms energy: -104.446666 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -386.207407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.207407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.240406 (E_RNA) where: Base-Base interactions energy: -259.131 where: short stacking energy: -117.832 Base-Backbone interact. energy: -0.134 local terms energy: -126.974886 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -36.802 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: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -388.602056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.602056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.625717 (E_RNA) where: Base-Base interactions energy: -253.607 where: short stacking energy: -114.871 Base-Backbone interact. energy: -0.014 local terms energy: -135.004252 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -38.913 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: 56 Temperature: 1.000000 Total energy: -377.157713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.157713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.163184 (E_RNA) where: Base-Base interactions energy: -255.911 where: short stacking energy: -115.896 Base-Backbone interact. energy: -0.080 local terms energy: -121.172339 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -368.788942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.788942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.833168 (E_RNA) where: Base-Base interactions energy: -251.646 where: short stacking energy: -108.484 Base-Backbone interact. energy: -0.014 local terms energy: -117.173386 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -33.920 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: 56 Temperature: 1.100000 Total energy: -377.253068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.253068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.385025 (E_RNA) where: Base-Base interactions energy: -255.262 where: short stacking energy: -118.701 Base-Backbone interact. energy: -2.651 local terms energy: -119.471655 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -355.630196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.630196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.210300 (E_RNA) where: Base-Base interactions energy: -242.973 where: short stacking energy: -110.247 Base-Backbone interact. energy: -0.021 local terms energy: -113.216143 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -30.199 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: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -348.497127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.497127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.745736 (E_RNA) where: Base-Base interactions energy: -249.006 where: short stacking energy: -109.319 Base-Backbone interact. energy: -0.232 local terms energy: -99.508372 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -339.936402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.936402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.259062 (E_RNA) where: Base-Base interactions energy: -233.379 where: short stacking energy: -103.656 Base-Backbone interact. energy: -0.557 local terms energy: -106.322536 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -11.432 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -327.324926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.324926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.654393 (E_RNA) where: Base-Base interactions energy: -225.915 where: short stacking energy: -101.165 Base-Backbone interact. energy: -0.279 local terms energy: -102.460662 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -336.531624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.531624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.885390 (E_RNA) where: Base-Base interactions energy: -231.193 where: short stacking energy: -105.099 Base-Backbone interact. energy: -0.016 local terms energy: -105.676484 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -35.180 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: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -388.825889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.825889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.082598 (E_RNA) where: Base-Base interactions energy: -263.595 where: short stacking energy: -120.954 Base-Backbone interact. energy: -0.032 local terms energy: -125.456083 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -396.438720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.438720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.501679 (E_RNA) where: Base-Base interactions energy: -276.001 where: short stacking energy: -121.114 Base-Backbone interact. energy: -0.004 local terms energy: -120.496704 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -380.122647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.122647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.001005 (E_RNA) where: Base-Base interactions energy: -252.549 where: short stacking energy: -114.289 Base-Backbone interact. energy: -0.747 local terms energy: -127.705316 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -34.518 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: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -376.925412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.925412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.989830 (E_RNA) where: Base-Base interactions energy: -251.284 where: short stacking energy: -108.268 Base-Backbone interact. energy: -0.942 local terms energy: -124.763503 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -34.119 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: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -367.687857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.687857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.165196 (E_RNA) where: Base-Base interactions energy: -255.333 where: short stacking energy: -112.232 Base-Backbone interact. energy: -0.561 local terms energy: -112.271474 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -353.706725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.706725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.176141 (E_RNA) where: Base-Base interactions energy: -241.806 where: short stacking energy: -110.000 Base-Backbone interact. energy: -0.078 local terms energy: -112.292033 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -34.361 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: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -346.044025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.044025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.587144 (E_RNA) where: Base-Base interactions energy: -237.414 where: short stacking energy: -103.398 Base-Backbone interact. energy: -0.090 local terms energy: -109.082675 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -35.072 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -337.981551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.981551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.112572 (E_RNA) where: Base-Base interactions energy: -233.114 where: short stacking energy: -106.448 Base-Backbone interact. energy: 1.094 local terms energy: -106.092720 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -355.245383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.245383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.524468 (E_RNA) where: Base-Base interactions energy: -243.729 where: short stacking energy: -112.706 Base-Backbone interact. energy: -0.722 local terms energy: -111.073978 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -33.872 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: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -329.571109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.571109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.864261 (E_RNA) where: Base-Base interactions energy: -221.690 where: short stacking energy: -84.087 Base-Backbone interact. energy: -0.113 local terms energy: -108.061317 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -395.730014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.730014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.029724 (E_RNA) where: Base-Base interactions energy: -271.391 where: short stacking energy: -120.814 Base-Backbone interact. energy: -0.002 local terms energy: -124.637048 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -37.206 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -394.084938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.084938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.177632 (E_RNA) where: Base-Base interactions energy: -262.874 where: short stacking energy: -121.897 Base-Backbone interact. energy: -0.245 local terms energy: -131.058495 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -374.513354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.513354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.660635 (E_RNA) where: Base-Base interactions energy: -251.550 where: short stacking energy: -112.984 Base-Backbone interact. energy: -0.012 local terms energy: -123.098522 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -370.249898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.249898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.703964 (E_RNA) where: Base-Base interactions energy: -252.594 where: short stacking energy: -106.448 Base-Backbone interact. energy: -0.656 local terms energy: -117.454909 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -366.939579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.939579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.003556 (E_RNA) where: Base-Base interactions energy: -256.006 where: short stacking energy: -106.752 Base-Backbone interact. energy: -0.002 local terms energy: -110.995134 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -354.880581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.880581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.263000 (E_RNA) where: Base-Base interactions energy: -242.071 where: short stacking energy: -111.789 Base-Backbone interact. energy: -0.018 local terms energy: -113.173261 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -32.311 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: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -356.014109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.014109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.102900 (E_RNA) where: Base-Base interactions energy: -244.185 where: short stacking energy: -106.803 Base-Backbone interact. energy: -0.217 local terms energy: -111.700932 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -31.632 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: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -348.627811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.627811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.859526 (E_RNA) where: Base-Base interactions energy: -231.824 where: short stacking energy: -108.411 Base-Backbone interact. energy: -0.001 local terms energy: -117.035133 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -32.825 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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -352.147248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.147248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.313253 (E_RNA) where: Base-Base interactions energy: -241.945 where: short stacking energy: -110.048 Base-Backbone interact. energy: -0.004 local terms energy: -110.363805 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -31.763 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: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -312.649952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.649952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.197745 (E_RNA) where: Base-Base interactions energy: -216.858 where: short stacking energy: -91.456 Base-Backbone interact. energy: -0.139 local terms energy: -96.200084 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -23.498 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: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -392.955761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.955761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.170171 (E_RNA) where: Base-Base interactions energy: -266.069 where: short stacking energy: -123.203 Base-Backbone interact. energy: -0.012 local terms energy: -127.089253 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -378.207541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.207541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.241820 (E_RNA) where: Base-Base interactions energy: -266.094 where: short stacking energy: -119.532 Base-Backbone interact. energy: -0.237 local terms energy: -111.910441 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -378.755654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.755654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.763274 (E_RNA) where: Base-Base interactions energy: -259.618 where: short stacking energy: -112.972 Base-Backbone interact. energy: -0.536 local terms energy: -118.609394 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -379.397088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.397088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.625862 (E_RNA) where: Base-Base interactions energy: -262.925 where: short stacking energy: -116.174 Base-Backbone interact. energy: -0.579 local terms energy: -116.122081 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -34.206 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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -365.754508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.754508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.840683 (E_RNA) where: Base-Base interactions energy: -247.244 where: short stacking energy: -109.379 Base-Backbone interact. energy: -0.001 local terms energy: -118.595247 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -34.426 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: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -352.343801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.343801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.553705 (E_RNA) where: Base-Base interactions energy: -237.627 where: short stacking energy: -103.681 Base-Backbone interact. energy: -0.220 local terms energy: -114.706336 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -347.400973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.400973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.637661 (E_RNA) where: Base-Base interactions energy: -236.957 where: short stacking energy: -105.957 Base-Backbone interact. energy: -0.740 local terms energy: -109.941024 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -28.704 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: 59 Temperature: 1.250000 Total energy: -332.559142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.559142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.766909 (E_RNA) where: Base-Base interactions energy: -232.672 where: short stacking energy: -103.857 Base-Backbone interact. energy: -0.187 local terms energy: -99.907777 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -324.068538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.068538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.592816 (E_RNA) where: Base-Base interactions energy: -219.206 where: short stacking energy: -88.547 Base-Backbone interact. energy: -0.014 local terms energy: -105.372649 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -324.486993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.486993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.846290 (E_RNA) where: Base-Base interactions energy: -218.636 where: short stacking energy: -93.723 Base-Backbone interact. energy: -0.388 local terms energy: -105.822199 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -395.914573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.914573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.119463 (E_RNA) where: Base-Base interactions energy: -270.013 where: short stacking energy: -123.335 Base-Backbone interact. energy: -0.395 local terms energy: -125.711420 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -39.433 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -391.449246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.449246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.611235 (E_RNA) where: Base-Base interactions energy: -270.426 where: short stacking energy: -120.304 Base-Backbone interact. energy: -0.104 local terms energy: -121.081776 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -384.370102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.370102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.409790 (E_RNA) where: Base-Base interactions energy: -255.842 where: short stacking energy: -108.470 Base-Backbone interact. energy: -0.155 local terms energy: -128.413313 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -374.907315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.907315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.095650 (E_RNA) where: Base-Base interactions energy: -256.979 where: short stacking energy: -116.297 Base-Backbone interact. energy: 0.345 local terms energy: -118.461609 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -376.016907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.016907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.180903 (E_RNA) where: Base-Base interactions energy: -252.876 where: short stacking energy: -112.312 Base-Backbone interact. energy: 1.616 local terms energy: -124.920979 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -348.910455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.910455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.046670 (E_RNA) where: Base-Base interactions energy: -232.688 where: short stacking energy: -99.841 Base-Backbone interact. energy: -0.021 local terms energy: -116.337458 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -342.676825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.676825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.793003 (E_RNA) where: Base-Base interactions energy: -237.607 where: short stacking energy: -103.628 Base-Backbone interact. energy: -0.308 local terms energy: -104.877425 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -32.413 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: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -340.435210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.435210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.695085 (E_RNA) where: Base-Base interactions energy: -246.467 where: short stacking energy: -109.647 Base-Backbone interact. energy: -0.305 local terms energy: -93.922963 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -9.699 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -326.392297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.392297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.605353 (E_RNA) where: Base-Base interactions energy: -229.581 where: short stacking energy: -100.738 Base-Backbone interact. energy: -0.053 local terms energy: -96.972068 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -33.070 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: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -338.091448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.091448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.292936 (E_RNA) where: Base-Base interactions energy: -227.337 where: short stacking energy: -97.828 Base-Backbone interact. energy: -0.045 local terms energy: -110.910797 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -29.382 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: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -392.842093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.842093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.866826 (E_RNA) where: Base-Base interactions energy: -265.840 where: short stacking energy: -119.753 Base-Backbone interact. energy: -0.046 local terms energy: -126.980640 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -38.157 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: 61 Temperature: 0.950000 Total energy: -388.326371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.326371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.431252 (E_RNA) where: Base-Base interactions energy: -269.565 where: short stacking energy: -122.453 Base-Backbone interact. energy: -0.026 local terms energy: -118.840421 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -383.936643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.936643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.072041 (E_RNA) where: Base-Base interactions energy: -257.555 where: short stacking energy: -119.281 Base-Backbone interact. energy: -0.370 local terms energy: -126.146532 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -368.016446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.016446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.280108 (E_RNA) where: Base-Base interactions energy: -247.258 where: short stacking energy: -106.750 Base-Backbone interact. energy: -0.486 local terms energy: -120.536263 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -363.174227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.174227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.344208 (E_RNA) where: Base-Base interactions energy: -250.229 where: short stacking energy: -108.630 Base-Backbone interact. energy: -0.044 local terms energy: -113.071430 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -34.448 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -363.451072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.451072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.605956 (E_RNA) where: Base-Base interactions energy: -247.616 where: short stacking energy: -113.346 Base-Backbone interact. energy: -0.725 local terms energy: -115.264636 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -344.013524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.013524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.114294 (E_RNA) where: Base-Base interactions energy: -234.087 where: short stacking energy: -99.725 Base-Backbone interact. energy: -0.003 local terms energy: -110.024618 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -342.918519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.918519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.171558 (E_RNA) where: Base-Base interactions energy: -229.236 where: short stacking energy: -106.627 Base-Backbone interact. energy: -0.013 local terms energy: -113.923060 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -34.921 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: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -340.718002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.718002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.841685 (E_RNA) where: Base-Base interactions energy: -233.906 where: short stacking energy: -101.428 Base-Backbone interact. energy: -0.001 local terms energy: -106.934583 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -321.022830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.022830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.161922 (E_RNA) where: Base-Base interactions energy: -223.387 where: short stacking energy: -91.450 Base-Backbone interact. energy: -1.289 local terms energy: -96.485348 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -29.051 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: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -394.791959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.791959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.003193 (E_RNA) where: Base-Base interactions energy: -264.378 where: short stacking energy: -123.135 Base-Backbone interact. energy: -0.243 local terms energy: -130.382104 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -381.067762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.067762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.117236 (E_RNA) where: Base-Base interactions energy: -252.995 where: short stacking energy: -114.568 Base-Backbone interact. energy: -0.167 local terms energy: -127.955512 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -384.645486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.645486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.700470 (E_RNA) where: Base-Base interactions energy: -261.786 where: short stacking energy: -114.406 Base-Backbone interact. energy: -0.362 local terms energy: -122.552619 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -35.575 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: 62 Temperature: 1.050000 Total energy: -368.446415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.446415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.158067 (E_RNA) where: Base-Base interactions energy: -243.194 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.004 local terms energy: -125.960490 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -35.261 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: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -371.361102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.361102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.594103 (E_RNA) where: Base-Base interactions energy: -251.094 where: short stacking energy: -112.392 Base-Backbone interact. energy: -0.157 local terms energy: -120.342819 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -344.622809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.622809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.091834 (E_RNA) where: Base-Base interactions energy: -232.199 where: short stacking energy: -105.156 Base-Backbone interact. energy: -0.050 local terms energy: -112.843033 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -31.298 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: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -351.654340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.654340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.126202 (E_RNA) where: Base-Base interactions energy: -246.671 where: short stacking energy: -107.973 Base-Backbone interact. energy: -0.232 local terms energy: -105.222882 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -25.247 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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -336.683264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.683264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.792177 (E_RNA) where: Base-Base interactions energy: -238.645 where: short stacking energy: -95.008 Base-Backbone interact. energy: -0.083 local terms energy: -98.064838 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -28.579 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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -333.133698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.133698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.634437 (E_RNA) where: Base-Base interactions energy: -222.893 where: short stacking energy: -94.768 Base-Backbone interact. energy: -0.751 local terms energy: -109.990346 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -35.465 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: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -333.037638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.037638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.840681 (E_RNA) where: Base-Base interactions energy: -217.261 where: short stacking energy: -93.292 Base-Backbone interact. energy: -0.067 local terms energy: -116.512338 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -386.385382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.385382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.530837 (E_RNA) where: Base-Base interactions energy: -263.224 where: short stacking energy: -115.715 Base-Backbone interact. energy: -0.005 local terms energy: -123.301075 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -383.150153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.150153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.337973 (E_RNA) where: Base-Base interactions energy: -262.094 where: short stacking energy: -116.006 Base-Backbone interact. energy: -0.003 local terms energy: -121.240542 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -375.383391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.383391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.436123 (E_RNA) where: Base-Base interactions energy: -257.576 where: short stacking energy: -119.011 Base-Backbone interact. energy: -0.829 local terms energy: -117.030964 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -36.540 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -371.836363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.836363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.097574 (E_RNA) where: Base-Base interactions energy: -254.281 where: short stacking energy: -115.319 Base-Backbone interact. energy: -0.786 local terms energy: -117.030906 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -36.497 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: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -359.692453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.692453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.030040 (E_RNA) where: Base-Base interactions energy: -245.154 where: short stacking energy: -116.561 Base-Backbone interact. energy: -0.300 local terms energy: -114.576017 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -31.146 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: 63 Temperature: 1.150000 Total energy: -362.299327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.299327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.455715 (E_RNA) where: Base-Base interactions energy: -242.054 where: short stacking energy: -103.486 Base-Backbone interact. energy: -0.091 local terms energy: -120.310726 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -344.198896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.198896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.790586 (E_RNA) where: Base-Base interactions energy: -240.765 where: short stacking energy: -106.488 Base-Backbone interact. energy: 0.563 local terms energy: -104.588509 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -28.298 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -354.107774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.107774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.419188 (E_RNA) where: Base-Base interactions energy: -234.790 where: short stacking energy: -100.632 Base-Backbone interact. energy: -0.787 local terms energy: -118.842473 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -329.791820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.791820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.210090 (E_RNA) where: Base-Base interactions energy: -229.003 where: short stacking energy: -96.304 Base-Backbone interact. energy: -0.802 local terms energy: -100.404751 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -329.894923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.894923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.556337 (E_RNA) where: Base-Base interactions energy: -230.226 where: short stacking energy: -101.822 Base-Backbone interact. energy: -0.003 local terms energy: -100.327932 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -32.901 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: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -398.098566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.098566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.231191 (E_RNA) where: Base-Base interactions energy: -268.882 where: short stacking energy: -126.371 Base-Backbone interact. energy: -0.014 local terms energy: -129.334524 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -384.914793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.914793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.047081 (E_RNA) where: Base-Base interactions energy: -256.558 where: short stacking energy: -120.045 Base-Backbone interact. energy: -0.509 local terms energy: -127.979825 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -380.222135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.222135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.346737 (E_RNA) where: Base-Base interactions energy: -259.457 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.000 local terms energy: -120.889460 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -381.737165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.737165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.779513 (E_RNA) where: Base-Base interactions energy: -266.313 where: short stacking energy: -120.249 Base-Backbone interact. energy: 1.975 local terms energy: -117.442431 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -369.527940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.527940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.813757 (E_RNA) where: Base-Base interactions energy: -251.390 where: short stacking energy: -113.291 Base-Backbone interact. energy: -0.925 local terms energy: -117.498291 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -29.189 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: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -361.896873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.896873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.134237 (E_RNA) where: Base-Base interactions energy: -254.057 where: short stacking energy: -110.188 Base-Backbone interact. energy: -0.479 local terms energy: -107.598340 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -344.696165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.696165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.959611 (E_RNA) where: Base-Base interactions energy: -239.094 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.174 local terms energy: -105.690848 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -331.050555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.050555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.621667 (E_RNA) where: Base-Base interactions energy: -220.594 where: short stacking energy: -91.859 Base-Backbone interact. energy: -0.086 local terms energy: -110.941024 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -319.457374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.457374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.447708 (E_RNA) where: Base-Base interactions energy: -225.491 where: short stacking energy: -104.041 Base-Backbone interact. energy: -0.009 local terms energy: -94.947921 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -325.219046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.219046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.932339 (E_RNA) where: Base-Base interactions energy: -228.445 where: short stacking energy: -102.283 Base-Backbone interact. energy: -0.068 local terms energy: -97.418972 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -29.942 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: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -380.257843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.257843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.379257 (E_RNA) where: Base-Base interactions energy: -255.342 where: short stacking energy: -115.334 Base-Backbone interact. energy: -1.150 local terms energy: -123.886855 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -400.248665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.248665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.262780 (E_RNA) where: Base-Base interactions energy: -274.330 where: short stacking energy: -115.623 Base-Backbone interact. energy: 0.019 local terms energy: -125.951812 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -382.572805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.572805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.763526 (E_RNA) where: Base-Base interactions energy: -249.006 where: short stacking energy: -114.319 Base-Backbone interact. energy: 0.048 local terms energy: -133.804925 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -36.649 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -377.042177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.042177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.105700 (E_RNA) where: Base-Base interactions energy: -255.024 where: short stacking energy: -107.390 Base-Backbone interact. energy: -1.075 local terms energy: -121.006114 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -35.049 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: 65 Temperature: 1.100000 Total energy: -360.878088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.878088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.086397 (E_RNA) where: Base-Base interactions energy: -244.500 where: short stacking energy: -105.874 Base-Backbone interact. energy: -0.001 local terms energy: -116.584863 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -33.578 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: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -346.120624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.120624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.192174 (E_RNA) where: Base-Base interactions energy: -236.209 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.008 local terms energy: -109.975685 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -29.670 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -355.270462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.270462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.830370 (E_RNA) where: Base-Base interactions energy: -238.780 where: short stacking energy: -107.964 Base-Backbone interact. energy: -0.032 local terms energy: -117.018554 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -36.853 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: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -344.559836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.559836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.847372 (E_RNA) where: Base-Base interactions energy: -250.359 where: short stacking energy: -100.674 Base-Backbone interact. energy: -0.018 local terms energy: -94.470512 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -325.305999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.305999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.850767 (E_RNA) where: Base-Base interactions energy: -228.462 where: short stacking energy: -100.503 Base-Backbone interact. energy: 0.404 local terms energy: -97.792381 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -28.739 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: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -318.238623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.238623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.617408 (E_RNA) where: Base-Base interactions energy: -223.597 where: short stacking energy: -96.042 Base-Backbone interact. energy: -0.181 local terms energy: -94.838891 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -386.157786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.157786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.280994 (E_RNA) where: Base-Base interactions energy: -267.127 where: short stacking energy: -114.450 Base-Backbone interact. energy: -0.003 local terms energy: -119.150542 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -35.650 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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -384.935124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.935124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.022291 (E_RNA) where: Base-Base interactions energy: -260.268 where: short stacking energy: -113.948 Base-Backbone interact. energy: -0.329 local terms energy: -124.424817 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -376.512212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.512212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.709857 (E_RNA) where: Base-Base interactions energy: -257.495 where: short stacking energy: -111.634 Base-Backbone interact. energy: 0.826 local terms energy: -120.040326 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -34.708 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: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -374.445264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.445264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.579704 (E_RNA) where: Base-Base interactions energy: -255.668 where: short stacking energy: -110.848 Base-Backbone interact. energy: -0.048 local terms energy: -118.863770 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -364.061413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.061413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.303910 (E_RNA) where: Base-Base interactions energy: -240.027 where: short stacking energy: -112.396 Base-Backbone interact. energy: 0.514 local terms energy: -124.791285 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -353.318666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.318666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.373342 (E_RNA) where: Base-Base interactions energy: -241.457 where: short stacking energy: -104.199 Base-Backbone interact. energy: -0.001 local terms energy: -111.914905 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -349.628501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.628501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.048500 (E_RNA) where: Base-Base interactions energy: -237.644 where: short stacking energy: -105.735 Base-Backbone interact. energy: -1.651 local terms energy: -110.753221 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -334.109966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.109966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.682503 (E_RNA) where: Base-Base interactions energy: -231.411 where: short stacking energy: -100.850 Base-Backbone interact. energy: -0.014 local terms energy: -103.257667 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -28.502 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: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -326.290605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.290605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.588001 (E_RNA) where: Base-Base interactions energy: -223.411 where: short stacking energy: -92.901 Base-Backbone interact. energy: -0.659 local terms energy: -102.517717 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -28.266 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -318.942474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.942474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.787119 (E_RNA) where: Base-Base interactions energy: -216.021 where: short stacking energy: -96.052 Base-Backbone interact. energy: 1.114 local terms energy: -104.879590 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -28.508 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: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -395.731700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.731700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.269994 (E_RNA) where: Base-Base interactions energy: -266.322 where: short stacking energy: -115.911 Base-Backbone interact. energy: -0.243 local terms energy: -129.704850 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -37.115 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: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -383.146314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.146314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.234243 (E_RNA) where: Base-Base interactions energy: -263.363 where: short stacking energy: -114.958 Base-Backbone interact. energy: -0.067 local terms energy: -119.804770 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -35.898 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: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -389.673563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.673563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.133883 (E_RNA) where: Base-Base interactions energy: -257.657 where: short stacking energy: -109.350 Base-Backbone interact. energy: -0.206 local terms energy: -132.270782 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -374.072118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.072118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.169852 (E_RNA) where: Base-Base interactions energy: -257.702 where: short stacking energy: -118.676 Base-Backbone interact. energy: -0.010 local terms energy: -116.457520 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -357.895505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.895505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.180277 (E_RNA) where: Base-Base interactions energy: -248.412 where: short stacking energy: -106.863 Base-Backbone interact. energy: -0.243 local terms energy: -109.525248 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -358.202472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.202472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.436391 (E_RNA) where: Base-Base interactions energy: -248.708 where: short stacking energy: -108.461 Base-Backbone interact. energy: -0.013 local terms energy: -109.715431 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -31.042 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: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -338.742393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.742393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.414859 (E_RNA) where: Base-Base interactions energy: -226.969 where: short stacking energy: -105.082 Base-Backbone interact. energy: -0.219 local terms energy: -112.226825 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -11.502 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -338.938830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.938830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.802862 (E_RNA) where: Base-Base interactions energy: -222.762 where: short stacking energy: -107.993 Base-Backbone interact. energy: -0.563 local terms energy: -116.477717 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -326.474135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.474135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.642131 (E_RNA) where: Base-Base interactions energy: -223.446 where: short stacking energy: -90.882 Base-Backbone interact. energy: -1.025 local terms energy: -102.171552 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -29.010 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: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -328.644983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.644983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.854340 (E_RNA) where: Base-Base interactions energy: -215.880 where: short stacking energy: -89.642 Base-Backbone interact. energy: -0.153 local terms energy: -112.820887 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -28.562 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: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -387.397392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.397392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.644995 (E_RNA) where: Base-Base interactions energy: -262.926 where: short stacking energy: -121.793 Base-Backbone interact. energy: -0.054 local terms energy: -124.664354 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -36.578 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: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -378.512827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.512827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.516199 (E_RNA) where: Base-Base interactions energy: -254.958 where: short stacking energy: -120.287 Base-Backbone interact. energy: -0.140 local terms energy: -123.418272 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -36.568 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: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -383.103261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.103261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.257685 (E_RNA) where: Base-Base interactions energy: -259.295 where: short stacking energy: -117.499 Base-Backbone interact. energy: -0.585 local terms energy: -123.378117 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -386.537443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.537443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.806889 (E_RNA) where: Base-Base interactions energy: -263.772 where: short stacking energy: -124.744 Base-Backbone interact. energy: -0.003 local terms energy: -123.032063 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -360.882806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.882806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.017761 (E_RNA) where: Base-Base interactions energy: -245.593 where: short stacking energy: -105.311 Base-Backbone interact. energy: -0.116 local terms energy: -115.308966 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -353.495980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.495980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.767690 (E_RNA) where: Base-Base interactions energy: -235.650 where: short stacking energy: -99.452 Base-Backbone interact. energy: -0.043 local terms energy: -118.074313 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -341.288789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.288789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.487482 (E_RNA) where: Base-Base interactions energy: -230.111 where: short stacking energy: -100.123 Base-Backbone interact. energy: -0.669 local terms energy: -110.707023 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -331.095973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.095973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.435808 (E_RNA) where: Base-Base interactions energy: -218.616 where: short stacking energy: -98.899 Base-Backbone interact. energy: -0.722 local terms energy: -112.097017 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -32.862 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: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -318.986455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.986455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.341319 (E_RNA) where: Base-Base interactions energy: -229.145 where: short stacking energy: -88.616 Base-Backbone interact. energy: 0.934 local terms energy: -91.130354 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -30.042 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: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -330.137610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.137610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.743215 (E_RNA) where: Base-Base interactions energy: -230.427 where: short stacking energy: -99.739 Base-Backbone interact. energy: 0.482 local terms energy: -100.798055 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -389.603898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.603898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.926305 (E_RNA) where: Base-Base interactions energy: -271.796 where: short stacking energy: -117.396 Base-Backbone interact. energy: -0.726 local terms energy: -117.404503 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -34.685 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: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -392.673670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.673670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.058165 (E_RNA) where: Base-Base interactions energy: -266.877 where: short stacking energy: -118.254 Base-Backbone interact. energy: -0.766 local terms energy: -125.415413 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -34.687 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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -384.567396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.567396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.655302 (E_RNA) where: Base-Base interactions energy: -258.541 where: short stacking energy: -117.273 Base-Backbone interact. energy: -1.176 local terms energy: -124.938917 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -363.263805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.263805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.306329 (E_RNA) where: Base-Base interactions energy: -253.416 where: short stacking energy: -105.617 Base-Backbone interact. energy: 0.124 local terms energy: -110.014876 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -33.300 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: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -361.889534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.889534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.388743 (E_RNA) where: Base-Base interactions energy: -242.233 where: short stacking energy: -111.670 Base-Backbone interact. energy: -0.855 local terms energy: -119.300566 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -349.456919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.456919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.783257 (E_RNA) where: Base-Base interactions energy: -229.237 where: short stacking energy: -106.816 Base-Backbone interact. energy: -0.001 local terms energy: -120.544595 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -36.060 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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -351.259640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.259640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.411643 (E_RNA) where: Base-Base interactions energy: -243.303 where: short stacking energy: -106.849 Base-Backbone interact. energy: -2.085 local terms energy: -106.023121 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -31.155 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -334.587170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.587170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.764297 (E_RNA) where: Base-Base interactions energy: -224.544 where: short stacking energy: -103.809 Base-Backbone interact. energy: -0.021 local terms energy: -111.199540 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -335.633462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.633462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.964807 (E_RNA) where: Base-Base interactions energy: -230.654 where: short stacking energy: -102.797 Base-Backbone interact. energy: -0.032 local terms energy: -105.278857 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -316.133743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.133743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.439694 (E_RNA) where: Base-Base interactions energy: -216.176 where: short stacking energy: -87.893 Base-Backbone interact. energy: -0.162 local terms energy: -100.101050 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -384.898841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.898841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.403479 (E_RNA) where: Base-Base interactions energy: -264.637 where: short stacking energy: -113.683 Base-Backbone interact. energy: -0.018 local terms energy: -120.747968 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -35.047 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -394.444644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.444644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.515529 (E_RNA) where: Base-Base interactions energy: -267.300 where: short stacking energy: -121.978 Base-Backbone interact. energy: -0.055 local terms energy: -127.160341 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -38.310 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: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -374.732742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.732742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.862853 (E_RNA) where: Base-Base interactions energy: -257.073 where: short stacking energy: -112.046 Base-Backbone interact. energy: 0.413 local terms energy: -118.202984 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -382.577158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.577158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.895192 (E_RNA) where: Base-Base interactions energy: -259.917 where: short stacking energy: -117.735 Base-Backbone interact. energy: -0.103 local terms energy: -122.875085 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -36.020 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: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -367.895528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.895528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.224575 (E_RNA) where: Base-Base interactions energy: -246.576 where: short stacking energy: -116.165 Base-Backbone interact. energy: -0.286 local terms energy: -121.362069 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -32.860 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: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -372.902093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.902093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.959637 (E_RNA) where: Base-Base interactions energy: -252.825 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.005 local terms energy: -120.130230 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -34.203 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: 70 Temperature: 1.200000 Total energy: -352.255344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.255344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.284668 (E_RNA) where: Base-Base interactions energy: -239.682 where: short stacking energy: -102.755 Base-Backbone interact. energy: 2.972 local terms energy: -115.574667 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -340.003127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.003127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.154147 (E_RNA) where: Base-Base interactions energy: -233.186 where: short stacking energy: -102.843 Base-Backbone interact. energy: -0.087 local terms energy: -106.880862 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -32.127 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: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -342.301504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.301504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.360720 (E_RNA) where: Base-Base interactions energy: -231.969 where: short stacking energy: -105.901 Base-Backbone interact. energy: -0.858 local terms energy: -109.533428 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -34.805 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -327.395874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.395874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.657603 (E_RNA) where: Base-Base interactions energy: -218.552 where: short stacking energy: -90.241 Base-Backbone interact. energy: -0.618 local terms energy: -108.487889 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -31.831 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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -390.384446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.384446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.521220 (E_RNA) where: Base-Base interactions energy: -267.398 where: short stacking energy: -121.164 Base-Backbone interact. energy: -0.022 local terms energy: -123.100887 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -397.288462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.288462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.490900 (E_RNA) where: Base-Base interactions energy: -268.460 where: short stacking energy: -121.112 Base-Backbone interact. energy: -0.392 local terms energy: -128.639770 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -38.314 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -377.189333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.189333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.628121 (E_RNA) where: Base-Base interactions energy: -260.577 where: short stacking energy: -109.436 Base-Backbone interact. energy: -0.072 local terms energy: -116.979429 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -368.495986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.495986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.645344 (E_RNA) where: Base-Base interactions energy: -250.385 where: short stacking energy: -117.701 Base-Backbone interact. energy: -0.001 local terms energy: -118.259594 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -357.259922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.259922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.626892 (E_RNA) where: Base-Base interactions energy: -247.714 where: short stacking energy: -111.142 Base-Backbone interact. energy: 2.199 local terms energy: -112.111980 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -352.090200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.090200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.730500 (E_RNA) where: Base-Base interactions energy: -240.532 where: short stacking energy: -111.938 Base-Backbone interact. energy: -0.008 local terms energy: -112.190209 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -34.055 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: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -337.931782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.931782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.344171 (E_RNA) where: Base-Base interactions energy: -233.452 where: short stacking energy: -106.892 Base-Backbone interact. energy: -0.770 local terms energy: -104.122150 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -342.237766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.237766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.423284 (E_RNA) where: Base-Base interactions energy: -233.584 where: short stacking energy: -95.497 Base-Backbone interact. energy: -0.044 local terms energy: -108.795614 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -28.950 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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -331.881112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.881112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.898688 (E_RNA) where: Base-Base interactions energy: -232.382 where: short stacking energy: -101.419 Base-Backbone interact. energy: -0.095 local terms energy: -99.421318 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -28.638 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: 71 Temperature: 1.350000 Total energy: -318.761441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.761441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.763869 (E_RNA) where: Base-Base interactions energy: -219.182 where: short stacking energy: -93.585 Base-Backbone interact. energy: 0.112 local terms energy: -100.693736 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -392.515121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.515121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.562650 (E_RNA) where: Base-Base interactions energy: -268.895 where: short stacking energy: -127.317 Base-Backbone interact. energy: -0.624 local terms energy: -123.042764 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -39.124 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: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -378.682155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.682155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.755001 (E_RNA) where: Base-Base interactions energy: -265.218 where: short stacking energy: -117.997 Base-Backbone interact. energy: -0.686 local terms energy: -112.850868 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -386.798740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.798740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.396383 (E_RNA) where: Base-Base interactions energy: -259.666 where: short stacking energy: -120.314 Base-Backbone interact. energy: -0.017 local terms energy: -127.713317 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -375.982958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.982958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.182121 (E_RNA) where: Base-Base interactions energy: -259.101 where: short stacking energy: -115.988 Base-Backbone interact. energy: -0.001 local terms energy: -117.080928 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -34.033 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: 72 Temperature: 1.100000 Total energy: -363.325959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.325959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.544418 (E_RNA) where: Base-Base interactions energy: -255.707 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.397 local terms energy: -107.440524 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -9.648 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -36.915 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: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -346.346430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.346430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.904165 (E_RNA) where: Base-Base interactions energy: -246.803 where: short stacking energy: -107.910 Base-Backbone interact. energy: -1.087 local terms energy: -99.014875 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -352.473717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.473717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.574072 (E_RNA) where: Base-Base interactions energy: -241.459 where: short stacking energy: -104.361 Base-Backbone interact. energy: -0.100 local terms energy: -111.015253 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -31.984 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: 72 Temperature: 1.250000 Total energy: -349.120085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.120085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.141530 (E_RNA) where: Base-Base interactions energy: -244.795 where: short stacking energy: -100.169 Base-Backbone interact. energy: -0.065 local terms energy: -104.281377 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -30.632 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: 72 Temperature: 1.300000 Total energy: -334.679452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.679452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.041724 (E_RNA) where: Base-Base interactions energy: -232.323 where: short stacking energy: -96.319 Base-Backbone interact. energy: -0.679 local terms energy: -102.040440 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -316.312616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.312616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.926044 (E_RNA) where: Base-Base interactions energy: -218.838 where: short stacking energy: -99.618 Base-Backbone interact. energy: -0.613 local terms energy: -97.475538 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -398.206211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.206211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.371272 (E_RNA) where: Base-Base interactions energy: -263.725 where: short stacking energy: -121.743 Base-Backbone interact. energy: -1.406 local terms energy: -133.240446 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -36.414 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: 73 Temperature: 0.950000 Total energy: -394.017394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.017394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.136293 (E_RNA) where: Base-Base interactions energy: -268.201 where: short stacking energy: -126.823 Base-Backbone interact. energy: -0.787 local terms energy: -125.148566 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -34.592 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: 73 Temperature: 1.000000 Total energy: -377.856712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.856712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.993867 (E_RNA) where: Base-Base interactions energy: -256.373 where: short stacking energy: -113.564 Base-Backbone interact. energy: -1.063 local terms energy: -120.556886 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -366.703011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.703011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.856960 (E_RNA) where: Base-Base interactions energy: -237.287 where: short stacking energy: -94.642 Base-Backbone interact. energy: -0.163 local terms energy: -129.406917 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -358.184677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.184677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.534042 (E_RNA) where: Base-Base interactions energy: -244.297 where: short stacking energy: -110.808 Base-Backbone interact. energy: -0.295 local terms energy: -113.942796 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -359.046451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.046451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.512362 (E_RNA) where: Base-Base interactions energy: -240.716 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.642 local terms energy: -118.153911 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -347.458438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.458438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.653547 (E_RNA) where: Base-Base interactions energy: -249.373 where: short stacking energy: -107.698 Base-Backbone interact. energy: -0.005 local terms energy: -98.276402 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -34.888 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: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -347.150212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.150212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.525911 (E_RNA) where: Base-Base interactions energy: -237.135 where: short stacking energy: -108.925 Base-Backbone interact. energy: -0.834 local terms energy: -109.557622 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -36.103 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: 73 Temperature: 1.300000 Total energy: -337.800938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.800938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.998563 (E_RNA) where: Base-Base interactions energy: -239.613 where: short stacking energy: -104.617 Base-Backbone interact. energy: -0.523 local terms energy: -97.862639 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -310.959506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.959506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.477204 (E_RNA) where: Base-Base interactions energy: -226.994 where: short stacking energy: -99.253 Base-Backbone interact. energy: -0.268 local terms energy: -84.215399 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -11.938 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -23.257 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: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -395.535985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.535985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.832133 (E_RNA) where: Base-Base interactions energy: -268.075 where: short stacking energy: -121.815 Base-Backbone interact. energy: -0.005 local terms energy: -127.752651 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -37.314 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: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -386.183357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.183357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.313787 (E_RNA) where: Base-Base interactions energy: -261.181 where: short stacking energy: -117.710 Base-Backbone interact. energy: -0.079 local terms energy: -125.053209 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -373.344659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.344659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.748956 (E_RNA) where: Base-Base interactions energy: -257.731 where: short stacking energy: -109.589 Base-Backbone interact. energy: -0.001 local terms energy: -116.016613 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -32.369 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -365.650413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.650413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.095611 (E_RNA) where: Base-Base interactions energy: -251.549 where: short stacking energy: -115.223 Base-Backbone interact. energy: -0.267 local terms energy: -114.280018 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -32.906 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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -384.891772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.891772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.142872 (E_RNA) where: Base-Base interactions energy: -268.840 where: short stacking energy: -117.175 Base-Backbone interact. energy: -0.052 local terms energy: -116.250847 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -36.390 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -362.518335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.518335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.906666 (E_RNA) where: Base-Base interactions energy: -243.879 where: short stacking energy: -113.398 Base-Backbone interact. energy: -0.150 local terms energy: -118.878231 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -34.260 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: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -345.481091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.481091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.589337 (E_RNA) where: Base-Base interactions energy: -235.375 where: short stacking energy: -97.571 Base-Backbone interact. energy: -0.102 local terms energy: -110.112397 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -332.946243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.946243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.605442 (E_RNA) where: Base-Base interactions energy: -222.216 where: short stacking energy: -87.080 Base-Backbone interact. energy: -0.197 local terms energy: -111.192840 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -343.693975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.693975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.704681 (E_RNA) where: Base-Base interactions energy: -235.609 where: short stacking energy: -112.060 Base-Backbone interact. energy: -0.333 local terms energy: -107.762273 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -333.983536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.983536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.127141 (E_RNA) where: Base-Base interactions energy: -239.221 where: short stacking energy: -100.827 Base-Backbone interact. energy: -1.316 local terms energy: -93.590056 where: bonds (distance) C4'-P energy: -10.395 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -379.963101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.963101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.010353 (E_RNA) where: Base-Base interactions energy: -255.025 where: short stacking energy: -113.996 Base-Backbone interact. energy: -0.069 local terms energy: -124.916278 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -380.955302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.955302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.761679 (E_RNA) where: Base-Base interactions energy: -255.711 where: short stacking energy: -111.291 Base-Backbone interact. energy: -1.263 local terms energy: -124.787745 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -38.754 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: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -375.185027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.185027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.359460 (E_RNA) where: Base-Base interactions energy: -251.975 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.380 local terms energy: -123.004166 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -32.623 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: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -372.728373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.728373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.888078 (E_RNA) where: Base-Base interactions energy: -252.694 where: short stacking energy: -114.245 Base-Backbone interact. energy: -0.251 local terms energy: -119.942559 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -37.438 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: 75 Temperature: 1.100000 Total energy: -358.484509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.484509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.646368 (E_RNA) where: Base-Base interactions energy: -246.265 where: short stacking energy: -106.363 Base-Backbone interact. energy: -0.591 local terms energy: -111.790503 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -359.719617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.719617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.987235 (E_RNA) where: Base-Base interactions energy: -248.037 where: short stacking energy: -107.237 Base-Backbone interact. energy: -0.025 local terms energy: -111.925228 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -349.834309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.834309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.858251 (E_RNA) where: Base-Base interactions energy: -242.639 where: short stacking energy: -101.938 Base-Backbone interact. energy: 0.628 local terms energy: -107.846654 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -33.938 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: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -331.940835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.940835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.176298 (E_RNA) where: Base-Base interactions energy: -220.184 where: short stacking energy: -95.894 Base-Backbone interact. energy: -0.011 local terms energy: -111.981328 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -336.008131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.008131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.238878 (E_RNA) where: Base-Base interactions energy: -236.362 where: short stacking energy: -105.558 Base-Backbone interact. energy: -0.088 local terms energy: -99.788791 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -316.520710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.520710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.763465 (E_RNA) where: Base-Base interactions energy: -209.974 where: short stacking energy: -86.622 Base-Backbone interact. energy: -0.459 local terms energy: -106.330855 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -386.890796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.890796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.928650 (E_RNA) where: Base-Base interactions energy: -262.019 where: short stacking energy: -113.639 Base-Backbone interact. energy: -1.007 local terms energy: -123.903045 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -396.018092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.018092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.090028 (E_RNA) where: Base-Base interactions energy: -265.366 where: short stacking energy: -120.169 Base-Backbone interact. energy: -0.318 local terms energy: -130.406442 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -36.964 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: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -371.094240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.094240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.484674 (E_RNA) where: Base-Base interactions energy: -251.442 where: short stacking energy: -121.595 Base-Backbone interact. energy: -0.034 local terms energy: -120.008294 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -35.980 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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -365.081889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.081889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.329560 (E_RNA) where: Base-Base interactions energy: -252.275 where: short stacking energy: -106.543 Base-Backbone interact. energy: -0.674 local terms energy: -112.380806 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -358.877696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.877696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.174345 (E_RNA) where: Base-Base interactions energy: -243.979 where: short stacking energy: -109.354 Base-Backbone interact. energy: -0.726 local terms energy: -114.469167 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -34.910 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: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -360.253572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.253572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.775499 (E_RNA) where: Base-Base interactions energy: -247.321 where: short stacking energy: -104.051 Base-Backbone interact. energy: -0.359 local terms energy: -113.095587 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -338.645622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.645622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.865054 (E_RNA) where: Base-Base interactions energy: -231.015 where: short stacking energy: -99.514 Base-Backbone interact. energy: -0.405 local terms energy: -107.444362 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -321.844028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.844028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.985529 (E_RNA) where: Base-Base interactions energy: -223.463 where: short stacking energy: -93.417 Base-Backbone interact. energy: -0.003 local terms energy: -98.519515 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -30.220 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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -328.379955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.379955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.588661 (E_RNA) where: Base-Base interactions energy: -230.052 where: short stacking energy: -101.415 Base-Backbone interact. energy: 1.168 local terms energy: -99.704148 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -322.725980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.725980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.876907 (E_RNA) where: Base-Base interactions energy: -228.731 where: short stacking energy: -100.606 Base-Backbone interact. energy: -0.006 local terms energy: -94.140857 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -30.929 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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -386.513429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.513429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.908377 (E_RNA) where: Base-Base interactions energy: -259.786 where: short stacking energy: -115.116 Base-Backbone interact. energy: -0.095 local terms energy: -127.027814 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -36.304 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -383.221305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.221305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.317380 (E_RNA) where: Base-Base interactions energy: -261.397 where: short stacking energy: -116.162 Base-Backbone interact. energy: -0.299 local terms energy: -121.620768 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -34.197 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: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -377.858845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.858845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.185232 (E_RNA) where: Base-Base interactions energy: -252.331 where: short stacking energy: -114.639 Base-Backbone interact. energy: -0.745 local terms energy: -125.109574 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -365.260092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.260092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.512630 (E_RNA) where: Base-Base interactions energy: -256.835 where: short stacking energy: -109.785 Base-Backbone interact. energy: -0.101 local terms energy: -108.576123 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -366.439984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.439984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.588073 (E_RNA) where: Base-Base interactions energy: -252.551 where: short stacking energy: -114.978 Base-Backbone interact. energy: -0.018 local terms energy: -114.018450 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -35.883 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: 77 Temperature: 1.150000 Total energy: -368.789652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.789652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.890243 (E_RNA) where: Base-Base interactions energy: -252.341 where: short stacking energy: -106.487 Base-Backbone interact. energy: -0.032 local terms energy: -116.516667 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -333.032673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.032673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.621145 (E_RNA) where: Base-Base interactions energy: -225.621 where: short stacking energy: -90.766 Base-Backbone interact. energy: -0.162 local terms energy: -107.838195 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -29.972 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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -332.463271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.463271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.756763 (E_RNA) where: Base-Base interactions energy: -219.750 where: short stacking energy: -97.167 Base-Backbone interact. energy: -0.754 local terms energy: -112.252658 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -29.921 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: 77 Temperature: 1.300000 Total energy: -302.229124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.229124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.830963 (E_RNA) where: Base-Base interactions energy: -208.546 where: short stacking energy: -91.338 Base-Backbone interact. energy: -0.023 local terms energy: -94.262029 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -334.408020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.408020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.221660 (E_RNA) where: Base-Base interactions energy: -222.178 where: short stacking energy: -97.368 Base-Backbone interact. energy: -0.004 local terms energy: -113.040018 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -29.761 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: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -401.125686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.125686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.188170 (E_RNA) where: Base-Base interactions energy: -270.681 where: short stacking energy: -116.666 Base-Backbone interact. energy: -0.666 local terms energy: -129.841104 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -382.018032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.018032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.232502 (E_RNA) where: Base-Base interactions energy: -260.821 where: short stacking energy: -119.457 Base-Backbone interact. energy: -0.802 local terms energy: -120.609320 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -374.195591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.195591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.478031 (E_RNA) where: Base-Base interactions energy: -257.235 where: short stacking energy: -116.477 Base-Backbone interact. energy: -0.001 local terms energy: -117.242082 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -34.045 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: 78 Temperature: 1.050000 Total energy: -371.672559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.672559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.810073 (E_RNA) where: Base-Base interactions energy: -244.836 where: short stacking energy: -106.529 Base-Backbone interact. energy: -0.130 local terms energy: -126.844181 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -33.125 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: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -365.905157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.905157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.970968 (E_RNA) where: Base-Base interactions energy: -244.270 where: short stacking energy: -107.889 Base-Backbone interact. energy: -0.468 local terms energy: -121.232301 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -351.777466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.777466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.873210 (E_RNA) where: Base-Base interactions energy: -241.834 where: short stacking energy: -101.065 Base-Backbone interact. energy: -0.050 local terms energy: -109.989909 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -31.310 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: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -345.089812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.089812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.190944 (E_RNA) where: Base-Base interactions energy: -237.890 where: short stacking energy: -98.865 Base-Backbone interact. energy: -0.008 local terms energy: -107.292966 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -33.611 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: 78 Temperature: 1.250000 Total energy: -341.906963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.906963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.266044 (E_RNA) where: Base-Base interactions energy: -228.308 where: short stacking energy: -100.255 Base-Backbone interact. energy: -0.661 local terms energy: -113.296988 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -28.764 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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -330.562014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.562014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.788936 (E_RNA) where: Base-Base interactions energy: -225.980 where: short stacking energy: -100.926 Base-Backbone interact. energy: -0.003 local terms energy: -104.806270 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -34.487 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: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -323.146185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.146185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.459325 (E_RNA) where: Base-Base interactions energy: -221.877 where: short stacking energy: -93.361 Base-Backbone interact. energy: -0.097 local terms energy: -101.485485 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -29.255 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: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -384.218770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.218770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.228093 (E_RNA) where: Base-Base interactions energy: -259.533 where: short stacking energy: -125.079 Base-Backbone interact. energy: -0.047 local terms energy: -124.647949 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -373.428430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.428430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.605604 (E_RNA) where: Base-Base interactions energy: -250.805 where: short stacking energy: -113.394 Base-Backbone interact. energy: -0.367 local terms energy: -122.434086 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -388.201823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.201823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.357394 (E_RNA) where: Base-Base interactions energy: -261.852 where: short stacking energy: -121.120 Base-Backbone interact. energy: -0.186 local terms energy: -126.320093 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -372.357284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.357284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.550341 (E_RNA) where: Base-Base interactions energy: -259.936 where: short stacking energy: -114.737 Base-Backbone interact. energy: -0.107 local terms energy: -112.507444 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -33.316 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: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -353.922569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.922569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.142623 (E_RNA) where: Base-Base interactions energy: -240.967 where: short stacking energy: -107.738 Base-Backbone interact. energy: -0.121 local terms energy: -113.053950 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -34.603 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: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -344.868722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.868722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.019834 (E_RNA) where: Base-Base interactions energy: -233.902 where: short stacking energy: -106.358 Base-Backbone interact. energy: -0.001 local terms energy: -111.117314 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -33.128 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: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -340.889224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.889224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.012718 (E_RNA) where: Base-Base interactions energy: -235.553 where: short stacking energy: -100.168 Base-Backbone interact. energy: -0.355 local terms energy: -105.103939 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -347.470181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.470181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.109130 (E_RNA) where: Base-Base interactions energy: -232.551 where: short stacking energy: -99.476 Base-Backbone interact. energy: -1.125 local terms energy: -114.433102 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -30.690 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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -338.578266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.578266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.846625 (E_RNA) where: Base-Base interactions energy: -228.398 where: short stacking energy: -105.630 Base-Backbone interact. energy: -0.170 local terms energy: -110.278887 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -32.740 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: 79 Temperature: 1.350000 Total energy: -319.052955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.052955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.568491 (E_RNA) where: Base-Base interactions energy: -226.183 where: short stacking energy: -101.853 Base-Backbone interact. energy: -0.114 local terms energy: -93.271786 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -388.452253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.452253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.636322 (E_RNA) where: Base-Base interactions energy: -265.007 where: short stacking energy: -121.186 Base-Backbone interact. energy: -0.185 local terms energy: -123.443822 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -369.806195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.806195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.197591 (E_RNA) where: Base-Base interactions energy: -244.651 where: short stacking energy: -104.678 Base-Backbone interact. energy: -0.033 local terms energy: -125.513579 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -33.539 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: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -380.124766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.124766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.282039 (E_RNA) where: Base-Base interactions energy: -260.468 where: short stacking energy: -118.816 Base-Backbone interact. energy: -0.158 local terms energy: -119.656455 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -363.811945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.811945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.118221 (E_RNA) where: Base-Base interactions energy: -247.124 where: short stacking energy: -110.431 Base-Backbone interact. energy: -0.003 local terms energy: -116.990837 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -365.043461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.043461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.475098 (E_RNA) where: Base-Base interactions energy: -252.299 where: short stacking energy: -113.567 Base-Backbone interact. energy: -0.045 local terms energy: -113.131802 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -343.740296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.740296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.045017 (E_RNA) where: Base-Base interactions energy: -225.358 where: short stacking energy: -93.805 Base-Backbone interact. energy: -0.008 local terms energy: -118.678158 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -346.570261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.570261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.570261 (E_RNA) where: Base-Base interactions energy: -236.270 where: short stacking energy: -108.241 Base-Backbone interact. energy: -0.195 local terms energy: -110.105205 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -30.708 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: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -344.978720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.978720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.174675 (E_RNA) where: Base-Base interactions energy: -236.342 where: short stacking energy: -103.429 Base-Backbone interact. energy: -0.021 local terms energy: -108.811130 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -329.636849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.636849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.686353 (E_RNA) where: Base-Base interactions energy: -237.292 where: short stacking energy: -104.441 Base-Backbone interact. energy: -0.108 local terms energy: -92.287081 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -316.244282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.244282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.408354 (E_RNA) where: Base-Base interactions energy: -226.595 where: short stacking energy: -94.397 Base-Backbone interact. energy: -0.327 local terms energy: -89.486440 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -390.510342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.510342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.537929 (E_RNA) where: Base-Base interactions energy: -268.747 where: short stacking energy: -120.335 Base-Backbone interact. energy: -0.027 local terms energy: -121.764594 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -387.231557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.231557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.321354 (E_RNA) where: Base-Base interactions energy: -257.739 where: short stacking energy: -115.528 Base-Backbone interact. energy: 0.647 local terms energy: -130.229807 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -34.573 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: 81 Temperature: 1.000000 Total energy: -374.373488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.373488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.400846 (E_RNA) where: Base-Base interactions energy: -252.894 where: short stacking energy: -113.029 Base-Backbone interact. energy: -0.654 local terms energy: -120.852992 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -33.899 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -358.510686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.510686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.777025 (E_RNA) where: Base-Base interactions energy: -249.399 where: short stacking energy: -103.224 Base-Backbone interact. energy: 0.408 local terms energy: -109.785328 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -358.640822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.640822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.908243 (E_RNA) where: Base-Base interactions energy: -253.745 where: short stacking energy: -108.947 Base-Backbone interact. energy: -0.012 local terms energy: -105.151513 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -348.144971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.144971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.148451 (E_RNA) where: Base-Base interactions energy: -235.957 where: short stacking energy: -97.385 Base-Backbone interact. energy: -0.058 local terms energy: -112.133085 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -361.481298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.481298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.903575 (E_RNA) where: Base-Base interactions energy: -248.670 where: short stacking energy: -107.192 Base-Backbone interact. energy: 0.200 local terms energy: -113.433671 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -338.368829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.368829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.022506 (E_RNA) where: Base-Base interactions energy: -228.234 where: short stacking energy: -105.192 Base-Backbone interact. energy: -0.290 local terms energy: -110.498032 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -29.356 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: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -334.452758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.452758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.780315 (E_RNA) where: Base-Base interactions energy: -223.314 where: short stacking energy: -98.712 Base-Backbone interact. energy: -0.121 local terms energy: -111.345550 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -317.613928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.613928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.010286 (E_RNA) where: Base-Base interactions energy: -208.758 where: short stacking energy: -100.541 Base-Backbone interact. energy: -0.063 local terms energy: -110.188909 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -393.631430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.631430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.962290 (E_RNA) where: Base-Base interactions energy: -262.001 where: short stacking energy: -121.362 Base-Backbone interact. energy: -0.034 local terms energy: -131.927715 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -389.165253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.165253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.554185 (E_RNA) where: Base-Base interactions energy: -262.241 where: short stacking energy: -123.399 Base-Backbone interact. energy: -0.168 local terms energy: -127.146016 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -379.672282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.672282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.956649 (E_RNA) where: Base-Base interactions energy: -264.163 where: short stacking energy: -117.091 Base-Backbone interact. energy: -0.006 local terms energy: -115.788199 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -376.712068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.712068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.989319 (E_RNA) where: Base-Base interactions energy: -264.198 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.004 local terms energy: -112.787681 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -367.840120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.840120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.036331 (E_RNA) where: Base-Base interactions energy: -251.576 where: short stacking energy: -110.694 Base-Backbone interact. energy: -0.010 local terms energy: -116.450633 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -35.498 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: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -353.602012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.602012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.755668 (E_RNA) where: Base-Base interactions energy: -236.888 where: short stacking energy: -106.217 Base-Backbone interact. energy: -0.794 local terms energy: -116.073448 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -355.889890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.889890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.235599 (E_RNA) where: Base-Base interactions energy: -239.541 where: short stacking energy: -109.079 Base-Backbone interact. energy: -0.613 local terms energy: -116.081588 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -334.713522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.713522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.247025 (E_RNA) where: Base-Base interactions energy: -231.944 where: short stacking energy: -94.916 Base-Backbone interact. energy: -0.254 local terms energy: -103.049890 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -333.537230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.537230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.827623 (E_RNA) where: Base-Base interactions energy: -222.190 where: short stacking energy: -103.333 Base-Backbone interact. energy: -0.804 local terms energy: -110.833549 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -31.751 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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -326.612347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.612347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.078083 (E_RNA) where: Base-Base interactions energy: -220.683 where: short stacking energy: -93.785 Base-Backbone interact. energy: -0.098 local terms energy: -106.297078 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -32.036 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -391.329246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.329246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.369313 (E_RNA) where: Base-Base interactions energy: -264.696 where: short stacking energy: -121.385 Base-Backbone interact. energy: -0.285 local terms energy: -126.388667 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -36.399 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: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -393.744896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.744896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.859774 (E_RNA) where: Base-Base interactions energy: -266.328 where: short stacking energy: -123.424 Base-Backbone interact. energy: -0.317 local terms energy: -127.214105 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -379.920813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.920813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.198413 (E_RNA) where: Base-Base interactions energy: -259.271 where: short stacking energy: -121.091 Base-Backbone interact. energy: -0.002 local terms energy: -120.925082 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -375.245855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.245855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.731576 (E_RNA) where: Base-Base interactions energy: -254.190 where: short stacking energy: -109.736 Base-Backbone interact. energy: -0.462 local terms energy: -121.079485 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -360.005224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.005224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.286638 (E_RNA) where: Base-Base interactions energy: -247.186 where: short stacking energy: -101.881 Base-Backbone interact. energy: -0.054 local terms energy: -113.046792 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -37.678 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: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -360.129929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.129929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.357230 (E_RNA) where: Base-Base interactions energy: -244.779 where: short stacking energy: -113.315 Base-Backbone interact. energy: 0.348 local terms energy: -115.926676 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -341.157964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.157964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.442593 (E_RNA) where: Base-Base interactions energy: -236.013 where: short stacking energy: -93.526 Base-Backbone interact. energy: 0.981 local terms energy: -106.410137 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -331.090557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.090557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.394453 (E_RNA) where: Base-Base interactions energy: -238.330 where: short stacking energy: -100.860 Base-Backbone interact. energy: 0.105 local terms energy: -93.169681 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -9.449 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -29.649 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: 83 Temperature: 1.300000 Total energy: -348.186809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.186809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.376805 (E_RNA) where: Base-Base interactions energy: -236.498 where: short stacking energy: -106.553 Base-Backbone interact. energy: -0.009 local terms energy: -111.870144 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -322.400705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.400705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.762199 (E_RNA) where: Base-Base interactions energy: -217.506 where: short stacking energy: -89.972 Base-Backbone interact. energy: -0.177 local terms energy: -105.078849 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -30.280 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: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -394.928232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.928232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.942919 (E_RNA) where: Base-Base interactions energy: -271.119 where: short stacking energy: -118.056 Base-Backbone interact. energy: 0.119 local terms energy: -123.943392 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -34.781 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: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -381.237086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.237086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.372923 (E_RNA) where: Base-Base interactions energy: -260.902 where: short stacking energy: -114.333 Base-Backbone interact. energy: -0.011 local terms energy: -120.459990 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -383.199505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.199505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.200240 (E_RNA) where: Base-Base interactions energy: -262.860 where: short stacking energy: -122.542 Base-Backbone interact. energy: -0.003 local terms energy: -120.337337 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -368.709662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.709662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.901752 (E_RNA) where: Base-Base interactions energy: -253.001 where: short stacking energy: -109.886 Base-Backbone interact. energy: -0.040 local terms energy: -115.861213 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -370.339631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.339631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.434639 (E_RNA) where: Base-Base interactions energy: -245.926 where: short stacking energy: -109.416 Base-Backbone interact. energy: -0.032 local terms energy: -124.476348 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -35.895 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: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -360.377255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.377255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.912694 (E_RNA) where: Base-Base interactions energy: -247.602 where: short stacking energy: -111.932 Base-Backbone interact. energy: -0.289 local terms energy: -113.021220 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -35.314 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: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -353.594315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.594315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.248123 (E_RNA) where: Base-Base interactions energy: -246.321 where: short stacking energy: -104.100 Base-Backbone interact. energy: -0.180 local terms energy: -107.747442 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -35.067 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: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -337.257241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.257241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.337125 (E_RNA) where: Base-Base interactions energy: -235.702 where: short stacking energy: -101.769 Base-Backbone interact. energy: -0.087 local terms energy: -101.548066 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -30.763 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: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -329.437924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.437924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.730810 (E_RNA) where: Base-Base interactions energy: -231.591 where: short stacking energy: -96.848 Base-Backbone interact. energy: -0.167 local terms energy: -97.972980 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -327.974754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.974754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.390293 (E_RNA) where: Base-Base interactions energy: -222.773 where: short stacking energy: -98.871 Base-Backbone interact. energy: -0.126 local terms energy: -105.490713 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -388.844970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.844970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.965990 (E_RNA) where: Base-Base interactions energy: -266.281 where: short stacking energy: -115.760 Base-Backbone interact. energy: 0.448 local terms energy: -123.133660 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -391.695099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.695099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.920753 (E_RNA) where: Base-Base interactions energy: -269.116 where: short stacking energy: -122.301 Base-Backbone interact. energy: -0.048 local terms energy: -122.756377 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -379.223067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.223067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.259296 (E_RNA) where: Base-Base interactions energy: -259.194 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.053 local terms energy: -120.012418 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -377.069989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.069989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.105027 (E_RNA) where: Base-Base interactions energy: -252.024 where: short stacking energy: -118.685 Base-Backbone interact. energy: -0.305 local terms energy: -124.775866 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -364.213582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.213582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.510464 (E_RNA) where: Base-Base interactions energy: -242.415 where: short stacking energy: -109.941 Base-Backbone interact. energy: -0.043 local terms energy: -122.053118 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -36.369 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: 85 Temperature: 1.150000 Total energy: -352.300435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.300435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.346416 (E_RNA) where: Base-Base interactions energy: -243.176 where: short stacking energy: -105.892 Base-Backbone interact. energy: -0.098 local terms energy: -109.072465 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -27.873 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: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -351.546855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.546855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.730914 (E_RNA) where: Base-Base interactions energy: -247.128 where: short stacking energy: -100.891 Base-Backbone interact. energy: -0.140 local terms energy: -104.463770 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -29.362 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: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -353.663961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.663961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.840112 (E_RNA) where: Base-Base interactions energy: -243.816 where: short stacking energy: -111.131 Base-Backbone interact. energy: 0.657 local terms energy: -110.680747 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -30.746 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: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -337.505930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.505930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.895820 (E_RNA) where: Base-Base interactions energy: -233.197 where: short stacking energy: -103.617 Base-Backbone interact. energy: -0.004 local terms energy: -104.694700 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -12.460 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -310.259766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.259766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.773164 (E_RNA) where: Base-Base interactions energy: -216.509 where: short stacking energy: -98.559 Base-Backbone interact. energy: -0.175 local terms energy: -94.089788 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -24.769 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: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -390.152201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.152201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.479550 (E_RNA) where: Base-Base interactions energy: -267.683 where: short stacking energy: -123.261 Base-Backbone interact. energy: -0.291 local terms energy: -122.505762 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -37.461 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: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -377.622753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.622753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.901197 (E_RNA) where: Base-Base interactions energy: -254.638 where: short stacking energy: -117.040 Base-Backbone interact. energy: -0.982 local terms energy: -122.281286 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -376.459339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.459339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.958097 (E_RNA) where: Base-Base interactions energy: -251.641 where: short stacking energy: -111.175 Base-Backbone interact. energy: 1.031 local terms energy: -126.348087 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -39.246 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -361.959124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.959124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.205530 (E_RNA) where: Base-Base interactions energy: -246.485 where: short stacking energy: -107.840 Base-Backbone interact. energy: -0.007 local terms energy: -115.714029 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -359.935618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.935618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.134340 (E_RNA) where: Base-Base interactions energy: -240.170 where: short stacking energy: -110.208 Base-Backbone interact. energy: -0.580 local terms energy: -119.383695 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -348.851034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.851034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.028536 (E_RNA) where: Base-Base interactions energy: -238.927 where: short stacking energy: -106.448 Base-Backbone interact. energy: -0.841 local terms energy: -109.260672 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -12.410 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -29.876 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: 86 Temperature: 1.200000 Total energy: -349.339358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.339358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.848466 (E_RNA) where: Base-Base interactions energy: -241.609 where: short stacking energy: -104.029 Base-Backbone interact. energy: -0.041 local terms energy: -108.198373 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -352.727214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.727214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.966038 (E_RNA) where: Base-Base interactions energy: -243.991 where: short stacking energy: -105.057 Base-Backbone interact. energy: -0.408 local terms energy: -108.566852 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -32.458 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: 86 Temperature: 1.300000 Total energy: -330.985103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.985103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.298233 (E_RNA) where: Base-Base interactions energy: -227.621 where: short stacking energy: -97.607 Base-Backbone interact. energy: -0.567 local terms energy: -103.110106 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -325.232076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.232076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.655531 (E_RNA) where: Base-Base interactions energy: -226.190 where: short stacking energy: -99.569 Base-Backbone interact. energy: 3.928 local terms energy: -103.393872 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -394.995155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.995155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.231644 (E_RNA) where: Base-Base interactions energy: -273.013 where: short stacking energy: -128.849 Base-Backbone interact. energy: -0.382 local terms energy: -121.837244 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -38.906 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: 87 Temperature: 0.950000 Total energy: -376.596393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.596393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.333152 (E_RNA) where: Base-Base interactions energy: -252.754 where: short stacking energy: -121.555 Base-Backbone interact. energy: -0.387 local terms energy: -124.192691 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -39.619 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: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -369.979311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.979311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.256578 (E_RNA) where: Base-Base interactions energy: -250.766 where: short stacking energy: -112.057 Base-Backbone interact. energy: -0.308 local terms energy: -119.182213 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -31.541 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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -366.106711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.106711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.206131 (E_RNA) where: Base-Base interactions energy: -255.158 where: short stacking energy: -113.789 Base-Backbone interact. energy: -0.013 local terms energy: -111.034643 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -34.341 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: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -377.826179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.826179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.849618 (E_RNA) where: Base-Base interactions energy: -249.503 where: short stacking energy: -114.796 Base-Backbone interact. energy: -0.058 local terms energy: -128.288743 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -369.251106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.251106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.534539 (E_RNA) where: Base-Base interactions energy: -247.378 where: short stacking energy: -112.383 Base-Backbone interact. energy: -0.001 local terms energy: -122.155731 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -340.322619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.322619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.387520 (E_RNA) where: Base-Base interactions energy: -229.390 where: short stacking energy: -86.605 Base-Backbone interact. energy: -0.020 local terms energy: -110.977371 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -335.826456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.826456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.420919 (E_RNA) where: Base-Base interactions energy: -229.625 where: short stacking energy: -99.005 Base-Backbone interact. energy: -0.274 local terms energy: -106.522008 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -34.334 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: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -330.941988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.941988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.351186 (E_RNA) where: Base-Base interactions energy: -226.856 where: short stacking energy: -97.841 Base-Backbone interact. energy: -0.353 local terms energy: -104.141450 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -313.420981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.420981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.564599 (E_RNA) where: Base-Base interactions energy: -216.612 where: short stacking energy: -87.516 Base-Backbone interact. energy: 1.882 local terms energy: -98.834725 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -392.017366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.017366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.099690 (E_RNA) where: Base-Base interactions energy: -265.834 where: short stacking energy: -116.263 Base-Backbone interact. energy: -0.208 local terms energy: -126.058111 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -393.490553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.490553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.758297 (E_RNA) where: Base-Base interactions energy: -265.786 where: short stacking energy: -118.777 Base-Backbone interact. energy: -0.004 local terms energy: -127.968252 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -34.366 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: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -381.643372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.643372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.793467 (E_RNA) where: Base-Base interactions energy: -261.349 where: short stacking energy: -119.309 Base-Backbone interact. energy: -0.001 local terms energy: -120.443388 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -371.211652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.211652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.397772 (E_RNA) where: Base-Base interactions energy: -251.900 where: short stacking energy: -107.340 Base-Backbone interact. energy: -0.632 local terms energy: -118.866237 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -375.257733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.257733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.370950 (E_RNA) where: Base-Base interactions energy: -252.713 where: short stacking energy: -111.446 Base-Backbone interact. energy: 1.078 local terms energy: -123.735528 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -355.946535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.946535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.252755 (E_RNA) where: Base-Base interactions energy: -240.374 where: short stacking energy: -100.166 Base-Backbone interact. energy: -0.084 local terms energy: -115.794567 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -341.572830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.572830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.779723 (E_RNA) where: Base-Base interactions energy: -232.067 where: short stacking energy: -100.218 Base-Backbone interact. energy: -0.180 local terms energy: -109.533259 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -30.016 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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -323.104490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.104490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.498070 (E_RNA) where: Base-Base interactions energy: -223.736 where: short stacking energy: -87.942 Base-Backbone interact. energy: -0.005 local terms energy: -99.757232 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -24.637 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: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -327.635492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.635492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.743668 (E_RNA) where: Base-Base interactions energy: -235.580 where: short stacking energy: -96.069 Base-Backbone interact. energy: -0.024 local terms energy: -92.139993 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -28.595 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: 88 Temperature: 1.350000 Total energy: -324.674635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.674635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.032663 (E_RNA) where: Base-Base interactions energy: -220.177 where: short stacking energy: -92.029 Base-Backbone interact. energy: -0.146 local terms energy: -104.709322 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -390.515062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.515062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.693685 (E_RNA) where: Base-Base interactions energy: -264.639 where: short stacking energy: -122.043 Base-Backbone interact. energy: -0.005 local terms energy: -126.049907 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -377.922170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.922170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.947997 (E_RNA) where: Base-Base interactions energy: -255.004 where: short stacking energy: -112.763 Base-Backbone interact. energy: -0.126 local terms energy: -122.818080 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -374.925245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.925245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.114449 (E_RNA) where: Base-Base interactions energy: -251.080 where: short stacking energy: -115.536 Base-Backbone interact. energy: -0.005 local terms energy: -124.029344 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -377.802728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.802728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.997387 (E_RNA) where: Base-Base interactions energy: -255.950 where: short stacking energy: -117.965 Base-Backbone interact. energy: -0.015 local terms energy: -122.031911 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -36.662 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: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -361.532264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.532264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.687652 (E_RNA) where: Base-Base interactions energy: -248.425 where: short stacking energy: -100.193 Base-Backbone interact. energy: -0.617 local terms energy: -112.645834 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -345.419428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.419428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.687401 (E_RNA) where: Base-Base interactions energy: -230.826 where: short stacking energy: -104.790 Base-Backbone interact. energy: -0.001 local terms energy: -114.860287 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -33.539 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: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -346.885902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.885902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.007101 (E_RNA) where: Base-Base interactions energy: -243.778 where: short stacking energy: -100.691 Base-Backbone interact. energy: -0.003 local terms energy: -103.225514 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -29.821 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: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -342.294629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.294629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.504032 (E_RNA) where: Base-Base interactions energy: -237.733 where: short stacking energy: -101.993 Base-Backbone interact. energy: 3.790 local terms energy: -108.560174 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -31.860 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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -335.619797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.619797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.692982 (E_RNA) where: Base-Base interactions energy: -231.691 where: short stacking energy: -99.738 Base-Backbone interact. energy: -0.101 local terms energy: -103.900059 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -28.581 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: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -329.279996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.279996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.489872 (E_RNA) where: Base-Base interactions energy: -226.244 where: short stacking energy: -100.671 Base-Backbone interact. energy: -0.052 local terms energy: -103.194134 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -381.870995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.870995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.173175 (E_RNA) where: Base-Base interactions energy: -257.248 where: short stacking energy: -120.002 Base-Backbone interact. energy: -0.577 local terms energy: -124.348325 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -391.968172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.968172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.147123 (E_RNA) where: Base-Base interactions energy: -270.102 where: short stacking energy: -117.322 Base-Backbone interact. energy: -0.392 local terms energy: -121.652838 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -383.434336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.434336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.503453 (E_RNA) where: Base-Base interactions energy: -262.829 where: short stacking energy: -115.852 Base-Backbone interact. energy: -0.531 local terms energy: -120.143081 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -368.884766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.884766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.057969 (E_RNA) where: Base-Base interactions energy: -250.908 where: short stacking energy: -113.233 Base-Backbone interact. energy: -0.020 local terms energy: -118.130382 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -33.643 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -368.492806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.492806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.619023 (E_RNA) where: Base-Base interactions energy: -250.885 where: short stacking energy: -109.545 Base-Backbone interact. energy: -0.265 local terms energy: -117.469820 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -34.451 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: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -351.409962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.409962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.008701 (E_RNA) where: Base-Base interactions energy: -238.774 where: short stacking energy: -105.013 Base-Backbone interact. energy: -0.053 local terms energy: -113.181364 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -29.372 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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -340.753210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.753210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.983422 (E_RNA) where: Base-Base interactions energy: -233.741 where: short stacking energy: -102.393 Base-Backbone interact. energy: -0.481 local terms energy: -106.760758 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -325.300798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.300798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.498364 (E_RNA) where: Base-Base interactions energy: -222.649 where: short stacking energy: -97.671 Base-Backbone interact. energy: -0.494 local terms energy: -102.355775 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -26.965 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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -325.618430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.618430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.948145 (E_RNA) where: Base-Base interactions energy: -228.903 where: short stacking energy: -98.002 Base-Backbone interact. energy: -0.094 local terms energy: -96.950871 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -321.138885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.138885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.622002 (E_RNA) where: Base-Base interactions energy: -216.332 where: short stacking energy: -96.908 Base-Backbone interact. energy: -0.164 local terms energy: -105.126384 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -386.560036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.560036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.605630 (E_RNA) where: Base-Base interactions energy: -261.871 where: short stacking energy: -118.327 Base-Backbone interact. energy: -0.873 local terms energy: -123.861625 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -34.419 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: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -380.093626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.093626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.499420 (E_RNA) where: Base-Base interactions energy: -261.695 where: short stacking energy: -111.117 Base-Backbone interact. energy: 0.304 local terms energy: -119.108276 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -371.242120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.242120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.413754 (E_RNA) where: Base-Base interactions energy: -255.860 where: short stacking energy: -116.736 Base-Backbone interact. energy: -0.003 local terms energy: -115.551532 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -375.779271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.779271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.035867 (E_RNA) where: Base-Base interactions energy: -254.048 where: short stacking energy: -121.360 Base-Backbone interact. energy: -0.073 local terms energy: -121.914485 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -350.928521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.928521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.028073 (E_RNA) where: Base-Base interactions energy: -235.247 where: short stacking energy: -108.779 Base-Backbone interact. energy: -0.084 local terms energy: -115.697005 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -353.323604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.323604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.625738 (E_RNA) where: Base-Base interactions energy: -234.411 where: short stacking energy: -102.757 Base-Backbone interact. energy: -0.625 local terms energy: -118.589655 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -351.851442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.851442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.169052 (E_RNA) where: Base-Base interactions energy: -239.344 where: short stacking energy: -103.157 Base-Backbone interact. energy: -1.100 local terms energy: -111.724698 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -34.253 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: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -316.366171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.366171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.227595 (E_RNA) where: Base-Base interactions energy: -223.500 where: short stacking energy: -93.830 Base-Backbone interact. energy: -0.104 local terms energy: -93.623910 where: bonds (distance) C4'-P energy: -9.277 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -335.667281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.667281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.944791 (E_RNA) where: Base-Base interactions energy: -224.639 where: short stacking energy: -102.550 Base-Backbone interact. energy: -0.006 local terms energy: -111.300311 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -331.567925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.567925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.100392 (E_RNA) where: Base-Base interactions energy: -218.972 where: short stacking energy: -98.906 Base-Backbone interact. energy: -0.640 local terms energy: -112.488436 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -27.542 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: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -404.405686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.405686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.546042 (E_RNA) where: Base-Base interactions energy: -275.462 where: short stacking energy: -123.369 Base-Backbone interact. energy: -0.002 local terms energy: -129.081440 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -391.571149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.571149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.633819 (E_RNA) where: Base-Base interactions energy: -268.713 where: short stacking energy: -121.913 Base-Backbone interact. energy: -0.053 local terms energy: -122.868405 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -375.242280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.242280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.437240 (E_RNA) where: Base-Base interactions energy: -261.067 where: short stacking energy: -124.474 Base-Backbone interact. energy: -0.223 local terms energy: -114.147480 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -372.037761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.037761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.459146 (E_RNA) where: Base-Base interactions energy: -249.687 where: short stacking energy: -108.906 Base-Backbone interact. energy: -0.200 local terms energy: -122.572642 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -31.859 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: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -359.765154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.765154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.005047 (E_RNA) where: Base-Base interactions energy: -244.835 where: short stacking energy: -110.117 Base-Backbone interact. energy: -0.795 local terms energy: -114.375221 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -354.088214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.088214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.265850 (E_RNA) where: Base-Base interactions energy: -237.563 where: short stacking energy: -106.397 Base-Backbone interact. energy: -0.136 local terms energy: -116.566892 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -350.407981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.407981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.424284 (E_RNA) where: Base-Base interactions energy: -247.186 where: short stacking energy: -106.700 Base-Backbone interact. energy: -0.211 local terms energy: -103.027357 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -35.432 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: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -341.385222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.385222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.494029 (E_RNA) where: Base-Base interactions energy: -232.339 where: short stacking energy: -104.225 Base-Backbone interact. energy: 0.553 local terms energy: -109.708450 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -32.348 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: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -328.956065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.956065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.587687 (E_RNA) where: Base-Base interactions energy: -229.343 where: short stacking energy: -95.655 Base-Backbone interact. energy: -0.103 local terms energy: -100.141607 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -300.967976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.967976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.178084 (E_RNA) where: Base-Base interactions energy: -218.148 where: short stacking energy: -86.432 Base-Backbone interact. energy: 1.850 local terms energy: -84.879537 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -398.688965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.688965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.816120 (E_RNA) where: Base-Base interactions energy: -274.227 where: short stacking energy: -119.027 Base-Backbone interact. energy: -0.019 local terms energy: -124.570068 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -34.992 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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -391.589945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.589945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.678586 (E_RNA) where: Base-Base interactions energy: -267.351 where: short stacking energy: -122.052 Base-Backbone interact. energy: -0.022 local terms energy: -124.306001 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -385.468435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.468435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.567826 (E_RNA) where: Base-Base interactions energy: -267.188 where: short stacking energy: -122.005 Base-Backbone interact. energy: -0.501 local terms energy: -117.878774 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -35.407 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: 93 Temperature: 1.050000 Total energy: -372.787915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.787915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.919234 (E_RNA) where: Base-Base interactions energy: -257.900 where: short stacking energy: -113.081 Base-Backbone interact. energy: -1.342 local terms energy: -113.677115 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -34.495 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: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -377.632187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.632187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.958405 (E_RNA) where: Base-Base interactions energy: -254.797 where: short stacking energy: -120.509 Base-Backbone interact. energy: -0.715 local terms energy: -122.446410 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -34.801 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: 93 Temperature: 1.150000 Total energy: -347.012068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.012068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.314549 (E_RNA) where: Base-Base interactions energy: -233.959 where: short stacking energy: -101.119 Base-Backbone interact. energy: -0.001 local terms energy: -113.354217 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -348.269013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.269013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.810079 (E_RNA) where: Base-Base interactions energy: -231.457 where: short stacking energy: -101.653 Base-Backbone interact. energy: -0.043 local terms energy: -117.309514 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -340.493950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.493950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.062350 (E_RNA) where: Base-Base interactions energy: -229.131 where: short stacking energy: -101.525 Base-Backbone interact. energy: -1.061 local terms energy: -110.870129 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -32.653 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: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -332.118079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.118079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.279921 (E_RNA) where: Base-Base interactions energy: -227.992 where: short stacking energy: -95.459 Base-Backbone interact. energy: -0.380 local terms energy: -103.907934 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -27.054 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: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -330.380371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.380371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.885376 (E_RNA) where: Base-Base interactions energy: -231.891 where: short stacking energy: -91.147 Base-Backbone interact. energy: -0.316 local terms energy: -98.678013 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -397.561606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.561606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.731497 (E_RNA) where: Base-Base interactions energy: -263.877 where: short stacking energy: -123.156 Base-Backbone interact. energy: -0.019 local terms energy: -133.835897 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -39.494 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: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -386.807972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.807972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.825206 (E_RNA) where: Base-Base interactions energy: -261.716 where: short stacking energy: -118.394 Base-Backbone interact. energy: -1.088 local terms energy: -124.021136 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -379.475109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.475109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.532002 (E_RNA) where: Base-Base interactions energy: -257.067 where: short stacking energy: -123.292 Base-Backbone interact. energy: -0.041 local terms energy: -122.423861 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -37.319 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: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -369.315633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.315633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.402984 (E_RNA) where: Base-Base interactions energy: -252.321 where: short stacking energy: -116.178 Base-Backbone interact. energy: 0.081 local terms energy: -117.162956 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -372.203529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.203529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.221287 (E_RNA) where: Base-Base interactions energy: -245.607 where: short stacking energy: -114.241 Base-Backbone interact. energy: -0.752 local terms energy: -125.862144 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -37.323 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: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -351.169897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.169897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.801294 (E_RNA) where: Base-Base interactions energy: -241.722 where: short stacking energy: -106.211 Base-Backbone interact. energy: -0.380 local terms energy: -109.699376 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -345.118746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.118746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.324717 (E_RNA) where: Base-Base interactions energy: -244.649 where: short stacking energy: -108.519 Base-Backbone interact. energy: 1.579 local terms energy: -102.255319 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -31.154 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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -339.236589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.236589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.916425 (E_RNA) where: Base-Base interactions energy: -231.591 where: short stacking energy: -98.681 Base-Backbone interact. energy: -0.011 local terms energy: -108.314469 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -325.934354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.934354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.230207 (E_RNA) where: Base-Base interactions energy: -223.432 where: short stacking energy: -92.625 Base-Backbone interact. energy: -0.412 local terms energy: -102.385378 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -325.648215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.648215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.960048 (E_RNA) where: Base-Base interactions energy: -212.472 where: short stacking energy: -90.529 Base-Backbone interact. energy: -0.194 local terms energy: -113.294463 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -397.502182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.502182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.548997 (E_RNA) where: Base-Base interactions energy: -271.698 where: short stacking energy: -119.369 Base-Backbone interact. energy: -0.034 local terms energy: -125.817079 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -394.316109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.316109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.459134 (E_RNA) where: Base-Base interactions energy: -264.242 where: short stacking energy: -123.635 Base-Backbone interact. energy: -1.765 local terms energy: -128.451825 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -372.295849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.295849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.411708 (E_RNA) where: Base-Base interactions energy: -253.939 where: short stacking energy: -109.286 Base-Backbone interact. energy: -0.001 local terms energy: -118.471738 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -31.226 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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -370.981834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.981834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.197449 (E_RNA) where: Base-Base interactions energy: -248.866 where: short stacking energy: -110.384 Base-Backbone interact. energy: -0.006 local terms energy: -122.325195 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -372.707648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.707648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.744480 (E_RNA) where: Base-Base interactions energy: -256.483 where: short stacking energy: -111.907 Base-Backbone interact. energy: -0.498 local terms energy: -115.763489 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -363.957722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.957722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.375429 (E_RNA) where: Base-Base interactions energy: -244.301 where: short stacking energy: -104.326 Base-Backbone interact. energy: -0.294 local terms energy: -119.780638 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -32.337 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: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -344.278757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.278757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.479210 (E_RNA) where: Base-Base interactions energy: -228.865 where: short stacking energy: -98.971 Base-Backbone interact. energy: 1.431 local terms energy: -117.044717 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -32.586 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: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -350.173321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.173321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.364879 (E_RNA) where: Base-Base interactions energy: -242.506 where: short stacking energy: -98.974 Base-Backbone interact. energy: 2.411 local terms energy: -110.270640 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -30.345 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: 95 Temperature: 1.300000 Total energy: -326.971348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.971348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.262309 (E_RNA) where: Base-Base interactions energy: -231.987 where: short stacking energy: -96.594 Base-Backbone interact. energy: -0.086 local terms energy: -95.188645 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -323.805342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.805342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.976133 (E_RNA) where: Base-Base interactions energy: -227.000 where: short stacking energy: -93.874 Base-Backbone interact. energy: -0.817 local terms energy: -96.158656 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -401.551953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.551953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.689757 (E_RNA) where: Base-Base interactions energy: -271.175 where: short stacking energy: -127.117 Base-Backbone interact. energy: -0.005 local terms energy: -130.509409 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -383.427584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.427584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.683492 (E_RNA) where: Base-Base interactions energy: -262.829 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.176 local terms energy: -120.678756 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -383.282889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.282889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.635945 (E_RNA) where: Base-Base interactions energy: -265.787 where: short stacking energy: -117.047 Base-Backbone interact. energy: -0.011 local terms energy: -117.837534 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -36.460 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: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -365.598435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.598435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.949811 (E_RNA) where: Base-Base interactions energy: -252.053 where: short stacking energy: -105.194 Base-Backbone interact. energy: -0.091 local terms energy: -113.805464 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -34.693 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -373.694594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.694594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.179831 (E_RNA) where: Base-Base interactions energy: -258.485 where: short stacking energy: -117.763 Base-Backbone interact. energy: 1.397 local terms energy: -117.091622 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -363.245423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.245423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.398609 (E_RNA) where: Base-Base interactions energy: -242.855 where: short stacking energy: -109.831 Base-Backbone interact. energy: -0.034 local terms energy: -120.509793 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -36.600 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: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -333.843113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.843113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.219638 (E_RNA) where: Base-Base interactions energy: -226.761 where: short stacking energy: -94.474 Base-Backbone interact. energy: -0.467 local terms energy: -106.991497 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -27.812 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: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -342.199010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.199010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.529545 (E_RNA) where: Base-Base interactions energy: -240.428 where: short stacking energy: -97.012 Base-Backbone interact. energy: -0.112 local terms energy: -101.989639 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -32.443 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: 96 Temperature: 1.300000 Total energy: -328.738047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.738047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.396392 (E_RNA) where: Base-Base interactions energy: -231.499 where: short stacking energy: -97.908 Base-Backbone interact. energy: -0.770 local terms energy: -97.127490 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -25.495 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: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -329.818748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.818748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.139360 (E_RNA) where: Base-Base interactions energy: -230.798 where: short stacking energy: -106.288 Base-Backbone interact. energy: -1.203 local terms energy: -98.138419 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -395.661940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.661940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.786110 (E_RNA) where: Base-Base interactions energy: -270.279 where: short stacking energy: -120.421 Base-Backbone interact. energy: -0.261 local terms energy: -125.245641 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -386.013298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.013298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.371183 (E_RNA) where: Base-Base interactions energy: -266.647 where: short stacking energy: -120.947 Base-Backbone interact. energy: 0.305 local terms energy: -120.028623 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -384.421246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.421246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.644047 (E_RNA) where: Base-Base interactions energy: -259.130 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.183 local terms energy: -125.331511 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -367.897008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.897008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.985786 (E_RNA) where: Base-Base interactions energy: -258.243 where: short stacking energy: -109.790 Base-Backbone interact. energy: -0.027 local terms energy: -109.715884 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -33.105 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: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -358.832259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.832259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.083090 (E_RNA) where: Base-Base interactions energy: -246.113 where: short stacking energy: -115.738 Base-Backbone interact. energy: -0.405 local terms energy: -112.565187 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -33.058 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: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -350.160636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.160636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.335560 (E_RNA) where: Base-Base interactions energy: -238.069 where: short stacking energy: -104.712 Base-Backbone interact. energy: 1.099 local terms energy: -113.365646 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -352.874984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.874984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.046688 (E_RNA) where: Base-Base interactions energy: -241.586 where: short stacking energy: -109.852 Base-Backbone interact. energy: -0.115 local terms energy: -111.345725 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -34.211 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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -350.042621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.042621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.317190 (E_RNA) where: Base-Base interactions energy: -240.748 where: short stacking energy: -113.777 Base-Backbone interact. energy: -0.030 local terms energy: -109.539524 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -32.250 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: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -338.852835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.852835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.273642 (E_RNA) where: Base-Base interactions energy: -238.057 where: short stacking energy: -106.262 Base-Backbone interact. energy: 0.413 local terms energy: -101.629656 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -29.813 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: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -317.982176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.982176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.403945 (E_RNA) where: Base-Base interactions energy: -212.981 where: short stacking energy: -85.386 Base-Backbone interact. energy: -0.978 local terms energy: -104.444939 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -26.230 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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -388.834953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.834953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.915130 (E_RNA) where: Base-Base interactions energy: -270.350 where: short stacking energy: -121.985 Base-Backbone interact. energy: -0.280 local terms energy: -118.284482 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -37.454 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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -384.199645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.199645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.254141 (E_RNA) where: Base-Base interactions energy: -261.636 where: short stacking energy: -109.988 Base-Backbone interact. energy: -0.181 local terms energy: -122.436712 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -382.074487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.074487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.220564 (E_RNA) where: Base-Base interactions energy: -260.768 where: short stacking energy: -120.274 Base-Backbone interact. energy: -0.912 local terms energy: -120.540305 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -33.827 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: 98 Temperature: 1.050000 Total energy: -362.626517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.626517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.735979 (E_RNA) where: Base-Base interactions energy: -242.716 where: short stacking energy: -103.571 Base-Backbone interact. energy: -0.069 local terms energy: -119.951239 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -372.583195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.583195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.906597 (E_RNA) where: Base-Base interactions energy: -253.786 where: short stacking energy: -109.852 Base-Backbone interact. energy: -0.021 local terms energy: -119.099288 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -356.561434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.561434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.266712 (E_RNA) where: Base-Base interactions energy: -248.768 where: short stacking energy: -114.835 Base-Backbone interact. energy: -0.239 local terms energy: -108.259591 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -32.527 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: 98 Temperature: 1.200000 Total energy: -347.995077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.995077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.474666 (E_RNA) where: Base-Base interactions energy: -234.909 where: short stacking energy: -103.009 Base-Backbone interact. energy: -0.760 local terms energy: -112.805540 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -341.187054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.187054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.734053 (E_RNA) where: Base-Base interactions energy: -227.376 where: short stacking energy: -104.390 Base-Backbone interact. energy: -0.190 local terms energy: -114.167512 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -330.196910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.196910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.448666 (E_RNA) where: Base-Base interactions energy: -235.041 where: short stacking energy: -98.633 Base-Backbone interact. energy: -0.001 local terms energy: -95.406675 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -322.605276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.605276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.632503 (E_RNA) where: Base-Base interactions energy: -221.440 where: short stacking energy: -93.532 Base-Backbone interact. energy: -0.071 local terms energy: -102.121213 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -389.737038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.737038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.776034 (E_RNA) where: Base-Base interactions energy: -267.533 where: short stacking energy: -113.701 Base-Backbone interact. energy: 0.509 local terms energy: -122.751814 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -35.617 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: 99 Temperature: 0.950000 Total energy: -386.817615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.817615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.014563 (E_RNA) where: Base-Base interactions energy: -267.065 where: short stacking energy: -119.647 Base-Backbone interact. energy: -0.103 local terms energy: -119.845737 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -368.620955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.620955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.165318 (E_RNA) where: Base-Base interactions energy: -252.337 where: short stacking energy: -108.695 Base-Backbone interact. energy: 0.346 local terms energy: -117.173936 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -30.695 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: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -370.450343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.450343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.597696 (E_RNA) where: Base-Base interactions energy: -253.574 where: short stacking energy: -109.028 Base-Backbone interact. energy: -0.049 local terms energy: -116.974638 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -34.535 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: 99 Temperature: 1.100000 Total energy: -366.909750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.909750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.011683 (E_RNA) where: Base-Base interactions energy: -252.002 where: short stacking energy: -107.365 Base-Backbone interact. energy: -0.463 local terms energy: -114.547439 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -36.089 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: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -355.878214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.878214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.276912 (E_RNA) where: Base-Base interactions energy: -235.971 where: short stacking energy: -98.167 Base-Backbone interact. energy: -0.608 local terms energy: -119.697111 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -354.798053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.798053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.798053 (E_RNA) where: Base-Base interactions energy: -245.919 where: short stacking energy: -109.817 Base-Backbone interact. energy: -0.100 local terms energy: -108.779209 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -28.735 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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -343.996112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.996112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.129566 (E_RNA) where: Base-Base interactions energy: -230.666 where: short stacking energy: -96.404 Base-Backbone interact. energy: -0.006 local terms energy: -113.457694 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -31.833 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: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -336.791530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.791530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.437763 (E_RNA) where: Base-Base interactions energy: -234.031 where: short stacking energy: -103.789 Base-Backbone interact. energy: -0.135 local terms energy: -103.271572 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -307.836765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.836765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.382328 (E_RNA) where: Base-Base interactions energy: -215.315 where: short stacking energy: -90.139 Base-Backbone interact. energy: -0.217 local terms energy: -92.849982 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -401.108031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.108031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.269300 (E_RNA) where: Base-Base interactions energy: -264.729 where: short stacking energy: -127.146 Base-Backbone interact. energy: -0.001 local terms energy: -136.539454 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -380.313675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.313675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.446332 (E_RNA) where: Base-Base interactions energy: -257.364 where: short stacking energy: -119.378 Base-Backbone interact. energy: -1.041 local terms energy: -122.041106 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -34.820 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: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -361.874677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.874677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.630054 (E_RNA) where: Base-Base interactions energy: -247.940 where: short stacking energy: -110.466 Base-Backbone interact. energy: -0.631 local terms energy: -114.059945 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -378.984903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.984903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.133652 (E_RNA) where: Base-Base interactions energy: -259.229 where: short stacking energy: -115.988 Base-Backbone interact. energy: -0.018 local terms energy: -119.886302 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -357.567524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.567524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.645075 (E_RNA) where: Base-Base interactions energy: -242.579 where: short stacking energy: -114.274 Base-Backbone interact. energy: -0.136 local terms energy: -114.929943 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -369.238196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.238196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.271550 (E_RNA) where: Base-Base interactions energy: -260.472 where: short stacking energy: -115.392 Base-Backbone interact. energy: -0.183 local terms energy: -108.616791 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -34.705 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: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -359.668546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.668546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.022158 (E_RNA) where: Base-Base interactions energy: -253.136 where: short stacking energy: -109.667 Base-Backbone interact. energy: -0.269 local terms energy: -106.617078 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -32.863 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: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -332.790720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.790720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.076647 (E_RNA) where: Base-Base interactions energy: -232.635 where: short stacking energy: -92.745 Base-Backbone interact. energy: -0.096 local terms energy: -100.345264 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -329.379366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.379366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.550179 (E_RNA) where: Base-Base interactions energy: -231.914 where: short stacking energy: -93.573 Base-Backbone interact. energy: -0.006 local terms energy: -97.630275 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -327.916340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.916340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.165882 (E_RNA) where: Base-Base interactions energy: -224.886 where: short stacking energy: -105.961 Base-Backbone interact. energy: -0.053 local terms energy: -103.226703 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -32.224 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: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -387.378092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.378092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.502215 (E_RNA) where: Base-Base interactions energy: -265.794 where: short stacking energy: -122.363 Base-Backbone interact. energy: -0.353 local terms energy: -121.355602 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -37.778 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: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -387.997701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.997701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.597200 (E_RNA) where: Base-Base interactions energy: -262.107 where: short stacking energy: -124.590 Base-Backbone interact. energy: -0.164 local terms energy: -126.326200 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -35.784 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -374.241024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.241024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.271794 (E_RNA) where: Base-Base interactions energy: -250.837 where: short stacking energy: -114.583 Base-Backbone interact. energy: -0.051 local terms energy: -123.383784 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -37.514 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: 101 Temperature: 1.050000 Total energy: -363.899583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.899583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.981084 (E_RNA) where: Base-Base interactions energy: -244.712 where: short stacking energy: -110.752 Base-Backbone interact. energy: -0.027 local terms energy: -119.242076 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -357.816354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.816354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.844293 (E_RNA) where: Base-Base interactions energy: -244.275 where: short stacking energy: -101.039 Base-Backbone interact. energy: -0.057 local terms energy: -113.512162 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -33.370 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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -359.466424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.466424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.899375 (E_RNA) where: Base-Base interactions energy: -240.600 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.025 local terms energy: -119.274296 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -353.940921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.940921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.130743 (E_RNA) where: Base-Base interactions energy: -246.536 where: short stacking energy: -106.853 Base-Backbone interact. energy: -0.181 local terms energy: -107.414147 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -346.211617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.211617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.427221 (E_RNA) where: Base-Base interactions energy: -244.007 where: short stacking energy: -107.716 Base-Backbone interact. energy: -0.229 local terms energy: -102.191158 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -330.835442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.835442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.930887 (E_RNA) where: Base-Base interactions energy: -225.990 where: short stacking energy: -95.306 Base-Backbone interact. energy: -0.091 local terms energy: -104.849830 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -31.545 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: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -313.564239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.564239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.747502 (E_RNA) where: Base-Base interactions energy: -206.910 where: short stacking energy: -78.304 Base-Backbone interact. energy: -0.587 local terms energy: -106.251136 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -32.900 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: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -403.307911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.307911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.343062 (E_RNA) where: Base-Base interactions energy: -270.130 where: short stacking energy: -126.157 Base-Backbone interact. energy: -0.259 local terms energy: -132.953867 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -373.108398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.108398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.477790 (E_RNA) where: Base-Base interactions energy: -254.929 where: short stacking energy: -116.546 Base-Backbone interact. energy: -1.041 local terms energy: -117.507813 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -32.674 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: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -373.627972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.627972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.044661 (E_RNA) where: Base-Base interactions energy: -254.102 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.008 local terms energy: -119.934083 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -35.065 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: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -371.914842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.914842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.018012 (E_RNA) where: Base-Base interactions energy: -257.443 where: short stacking energy: -112.400 Base-Backbone interact. energy: -0.169 local terms energy: -114.406051 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -351.869236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.869236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.075323 (E_RNA) where: Base-Base interactions energy: -234.925 where: short stacking energy: -103.826 Base-Backbone interact. energy: -0.017 local terms energy: -118.133950 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -355.027070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.027070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.104272 (E_RNA) where: Base-Base interactions energy: -241.535 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.413 local terms energy: -113.156729 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -28.429 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: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -345.417333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.417333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.495600 (E_RNA) where: Base-Base interactions energy: -237.417 where: short stacking energy: -101.391 Base-Backbone interact. energy: -0.595 local terms energy: -107.483380 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -32.169 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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -359.369480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.369480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.943194 (E_RNA) where: Base-Base interactions energy: -244.130 where: short stacking energy: -109.549 Base-Backbone interact. energy: -0.053 local terms energy: -115.760646 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -36.845 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: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -317.695213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.695213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.197218 (E_RNA) where: Base-Base interactions energy: -210.566 where: short stacking energy: -92.047 Base-Backbone interact. energy: -0.935 local terms energy: -106.695478 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -28.238 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: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -326.194397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.194397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.226034 (E_RNA) where: Base-Base interactions energy: -229.911 where: short stacking energy: -101.103 Base-Backbone interact. energy: -0.373 local terms energy: -95.941860 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -27.195 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: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -392.388815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.388815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.432757 (E_RNA) where: Base-Base interactions energy: -271.483 where: short stacking energy: -124.601 Base-Backbone interact. energy: -0.049 local terms energy: -120.900316 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -34.193 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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -384.300753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.300753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530000 (E_RNA) where: Base-Base interactions energy: -261.939 where: short stacking energy: -123.970 Base-Backbone interact. energy: -0.003 local terms energy: -122.588592 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -370.839336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.839336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.095683 (E_RNA) where: Base-Base interactions energy: -248.242 where: short stacking energy: -110.601 Base-Backbone interact. energy: -0.282 local terms energy: -122.570832 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -30.232 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -379.339476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.339476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.514018 (E_RNA) where: Base-Base interactions energy: -261.735 where: short stacking energy: -119.373 Base-Backbone interact. energy: -0.444 local terms energy: -117.335230 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -35.487 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: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -357.503355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.503355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.578215 (E_RNA) where: Base-Base interactions energy: -239.408 where: short stacking energy: -103.068 Base-Backbone interact. energy: -0.035 local terms energy: -118.135323 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -30.603 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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -354.654909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.654909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.735964 (E_RNA) where: Base-Base interactions energy: -238.351 where: short stacking energy: -100.986 Base-Backbone interact. energy: -0.001 local terms energy: -116.384111 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -341.401095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.401095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.480502 (E_RNA) where: Base-Base interactions energy: -230.773 where: short stacking energy: -94.301 Base-Backbone interact. energy: -0.203 local terms energy: -110.504172 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -346.922997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.922997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.959655 (E_RNA) where: Base-Base interactions energy: -236.379 where: short stacking energy: -103.508 Base-Backbone interact. energy: -0.404 local terms energy: -110.176603 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -32.197 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: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -337.486692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.486692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.680108 (E_RNA) where: Base-Base interactions energy: -238.147 where: short stacking energy: -106.741 Base-Backbone interact. energy: -0.082 local terms energy: -99.451198 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -29.928 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: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -337.722014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.722014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.728193 (E_RNA) where: Base-Base interactions energy: -228.445 where: short stacking energy: -99.650 Base-Backbone interact. energy: 2.584 local terms energy: -111.867602 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -397.347354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.347354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.392219 (E_RNA) where: Base-Base interactions energy: -268.420 where: short stacking energy: -121.252 Base-Backbone interact. energy: -0.046 local terms energy: -128.926031 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -36.620 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: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -388.684767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.684767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.842074 (E_RNA) where: Base-Base interactions energy: -265.690 where: short stacking energy: -121.200 Base-Backbone interact. energy: -0.028 local terms energy: -123.123556 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -382.182163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.182163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.359218 (E_RNA) where: Base-Base interactions energy: -261.318 where: short stacking energy: -117.798 Base-Backbone interact. energy: 1.198 local terms energy: -122.238688 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -369.125845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.125845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.159844 (E_RNA) where: Base-Base interactions energy: -252.153 where: short stacking energy: -109.672 Base-Backbone interact. energy: -0.003 local terms energy: -117.004317 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -366.859496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.859496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.014933 (E_RNA) where: Base-Base interactions energy: -246.755 where: short stacking energy: -105.371 Base-Backbone interact. energy: 0.949 local terms energy: -121.209512 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -347.354995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.354995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.420937 (E_RNA) where: Base-Base interactions energy: -238.456 where: short stacking energy: -99.842 Base-Backbone interact. energy: -0.068 local terms energy: -108.896620 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -350.112435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.112435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.632071 (E_RNA) where: Base-Base interactions energy: -239.196 where: short stacking energy: -106.391 Base-Backbone interact. energy: -0.046 local terms energy: -111.390609 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -33.836 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: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -351.525138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.525138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.042129 (E_RNA) where: Base-Base interactions energy: -246.576 where: short stacking energy: -108.186 Base-Backbone interact. energy: -0.004 local terms energy: -105.461603 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -33.052 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: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -337.588807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.588807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.914372 (E_RNA) where: Base-Base interactions energy: -230.926 where: short stacking energy: -95.391 Base-Backbone interact. energy: -1.004 local terms energy: -105.984318 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -317.549645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.549645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.793723 (E_RNA) where: Base-Base interactions energy: -214.054 where: short stacking energy: -87.738 Base-Backbone interact. energy: -0.369 local terms energy: -103.370507 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -26.627 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: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -392.258125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.258125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.354163 (E_RNA) where: Base-Base interactions energy: -264.236 where: short stacking energy: -118.840 Base-Backbone interact. energy: -0.533 local terms energy: -127.584620 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -390.904782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.904782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.039594 (E_RNA) where: Base-Base interactions energy: -267.059 where: short stacking energy: -115.557 Base-Backbone interact. energy: -0.004 local terms energy: -123.976404 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -36.727 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: 105 Temperature: 1.000000 Total energy: -386.316673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.316673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.455250 (E_RNA) where: Base-Base interactions energy: -268.454 where: short stacking energy: -119.687 Base-Backbone interact. energy: 0.234 local terms energy: -118.235277 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -369.909932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.909932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.136713 (E_RNA) where: Base-Base interactions energy: -251.213 where: short stacking energy: -111.492 Base-Backbone interact. energy: -0.103 local terms energy: -118.821078 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -35.840 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: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -363.998707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.998707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.273620 (E_RNA) where: Base-Base interactions energy: -246.508 where: short stacking energy: -99.649 Base-Backbone interact. energy: 0.675 local terms energy: -118.440927 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -346.581278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.581278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.060213 (E_RNA) where: Base-Base interactions energy: -237.579 where: short stacking energy: -97.182 Base-Backbone interact. energy: 0.606 local terms energy: -110.087026 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -360.279378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.279378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.707683 (E_RNA) where: Base-Base interactions energy: -244.496 where: short stacking energy: -111.555 Base-Backbone interact. energy: -1.766 local terms energy: -114.445641 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -34.121 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: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -343.422316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.422316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.672205 (E_RNA) where: Base-Base interactions energy: -232.371 where: short stacking energy: -101.646 Base-Backbone interact. energy: -0.076 local terms energy: -111.225526 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -329.448952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.448952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.644939 (E_RNA) where: Base-Base interactions energy: -224.372 where: short stacking energy: -95.564 Base-Backbone interact. energy: -0.046 local terms energy: -105.226627 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -335.755372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.755372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.166290 (E_RNA) where: Base-Base interactions energy: -234.914 where: short stacking energy: -101.331 Base-Backbone interact. energy: -0.013 local terms energy: -101.239167 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -392.726238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.726238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.947642 (E_RNA) where: Base-Base interactions energy: -262.809 where: short stacking energy: -118.263 Base-Backbone interact. energy: -0.463 local terms energy: -129.675594 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -375.238503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.238503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.327158 (E_RNA) where: Base-Base interactions energy: -256.885 where: short stacking energy: -108.912 Base-Backbone interact. energy: -0.694 local terms energy: -117.747630 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -366.291223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.291223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.328405 (E_RNA) where: Base-Base interactions energy: -250.403 where: short stacking energy: -112.008 Base-Backbone interact. energy: -0.141 local terms energy: -115.784015 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -386.560179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.560179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.641701 (E_RNA) where: Base-Base interactions energy: -261.457 where: short stacking energy: -117.778 Base-Backbone interact. energy: -0.005 local terms energy: -125.180105 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -363.895450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.895450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.201987 (E_RNA) where: Base-Base interactions energy: -244.260 where: short stacking energy: -114.178 Base-Backbone interact. energy: -0.040 local terms energy: -119.902538 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -31.381 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: 106 Temperature: 1.150000 Total energy: -351.226003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.226003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.359193 (E_RNA) where: Base-Base interactions energy: -244.743 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.015 local terms energy: -106.601351 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -31.471 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: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -351.401369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.401369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.533328 (E_RNA) where: Base-Base interactions energy: -247.932 where: short stacking energy: -110.304 Base-Backbone interact. energy: -0.856 local terms energy: -102.745431 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -33.227 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: 106 Temperature: 1.250000 Total energy: -347.183383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.183383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.380690 (E_RNA) where: Base-Base interactions energy: -231.555 where: short stacking energy: -94.142 Base-Backbone interact. energy: -0.052 local terms energy: -115.773287 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -324.842813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.842813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.906413 (E_RNA) where: Base-Base interactions energy: -223.468 where: short stacking energy: -91.642 Base-Backbone interact. energy: -0.077 local terms energy: -101.360667 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -31.998 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -337.844411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.844411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.263686 (E_RNA) where: Base-Base interactions energy: -232.273 where: short stacking energy: -98.272 Base-Backbone interact. energy: -0.524 local terms energy: -105.466630 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -391.682516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.682516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.000264 (E_RNA) where: Base-Base interactions energy: -261.568 where: short stacking energy: -121.041 Base-Backbone interact. energy: -1.095 local terms energy: -129.336701 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -36.404 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -380.156275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.156275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.323810 (E_RNA) where: Base-Base interactions energy: -257.895 where: short stacking energy: -120.521 Base-Backbone interact. energy: -0.003 local terms energy: -122.425293 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -378.509505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.509505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.614436 (E_RNA) where: Base-Base interactions energy: -261.488 where: short stacking energy: -118.740 Base-Backbone interact. energy: -0.029 local terms energy: -117.096885 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -369.874653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.874653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.964994 (E_RNA) where: Base-Base interactions energy: -245.856 where: short stacking energy: -106.276 Base-Backbone interact. energy: -0.085 local terms energy: -124.024727 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -367.110179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.110179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.598729 (E_RNA) where: Base-Base interactions energy: -253.445 where: short stacking energy: -112.908 Base-Backbone interact. energy: -0.041 local terms energy: -114.112509 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -34.341 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -358.156585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.156585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.272948 (E_RNA) where: Base-Base interactions energy: -240.891 where: short stacking energy: -108.859 Base-Backbone interact. energy: -0.039 local terms energy: -117.343704 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -30.943 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: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -341.780951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.780951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.381997 (E_RNA) where: Base-Base interactions energy: -236.648 where: short stacking energy: -106.377 Base-Backbone interact. energy: -0.801 local terms energy: -104.932299 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -347.048298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.048298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.167179 (E_RNA) where: Base-Base interactions energy: -237.244 where: short stacking energy: -96.825 Base-Backbone interact. energy: -0.063 local terms energy: -109.860777 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -29.411 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: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -324.608934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.608934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.758450 (E_RNA) where: Base-Base interactions energy: -223.605 where: short stacking energy: -93.089 Base-Backbone interact. energy: 0.510 local terms energy: -101.663797 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -29.313 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: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -324.900845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.900845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.361544 (E_RNA) where: Base-Base interactions energy: -225.288 where: short stacking energy: -98.830 Base-Backbone interact. energy: -0.217 local terms energy: -99.856468 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -397.840388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.840388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.875693 (E_RNA) where: Base-Base interactions energy: -262.905 where: short stacking energy: -121.924 Base-Backbone interact. energy: -0.636 local terms energy: -134.334264 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -395.232816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.232816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.351868 (E_RNA) where: Base-Base interactions energy: -271.449 where: short stacking energy: -122.060 Base-Backbone interact. energy: -0.004 local terms energy: -123.898200 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -379.875197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.875197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.985949 (E_RNA) where: Base-Base interactions energy: -261.325 where: short stacking energy: -113.412 Base-Backbone interact. energy: -0.012 local terms energy: -118.649598 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -34.371 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: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -368.626058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.626058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.731881 (E_RNA) where: Base-Base interactions energy: -250.126 where: short stacking energy: -112.148 Base-Backbone interact. energy: -0.152 local terms energy: -118.454028 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -366.260314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.260314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.771213 (E_RNA) where: Base-Base interactions energy: -249.129 where: short stacking energy: -116.352 Base-Backbone interact. energy: -0.011 local terms energy: -117.631214 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -35.055 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: 108 Temperature: 1.150000 Total energy: -348.236237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.236237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.674518 (E_RNA) where: Base-Base interactions energy: -244.860 where: short stacking energy: -105.482 Base-Backbone interact. energy: -0.004 local terms energy: -103.810126 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -32.925 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: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -358.895130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.895130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.187022 (E_RNA) where: Base-Base interactions energy: -246.806 where: short stacking energy: -111.951 Base-Backbone interact. energy: -0.433 local terms energy: -111.948829 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -338.557996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.557996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.696824 (E_RNA) where: Base-Base interactions energy: -227.576 where: short stacking energy: -99.945 Base-Backbone interact. energy: 1.260 local terms energy: -112.380947 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -327.047218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.047218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.308817 (E_RNA) where: Base-Base interactions energy: -221.864 where: short stacking energy: -95.854 Base-Backbone interact. energy: -0.198 local terms energy: -105.247247 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -315.528599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.528599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.894526 (E_RNA) where: Base-Base interactions energy: -222.252 where: short stacking energy: -88.125 Base-Backbone interact. energy: -0.031 local terms energy: -93.611336 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -387.735654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.735654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.758182 (E_RNA) where: Base-Base interactions energy: -264.694 where: short stacking energy: -108.909 Base-Backbone interact. energy: -0.064 local terms energy: -123.000358 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -34.437 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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -380.460599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.460599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.549203 (E_RNA) where: Base-Base interactions energy: -268.301 where: short stacking energy: -118.817 Base-Backbone interact. energy: -0.000 local terms energy: -112.247977 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -379.848982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.848982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.132787 (E_RNA) where: Base-Base interactions energy: -260.205 where: short stacking energy: -112.142 Base-Backbone interact. energy: -0.098 local terms energy: -119.829077 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -35.584 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -383.960072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.960072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.201660 (E_RNA) where: Base-Base interactions energy: -260.276 where: short stacking energy: -117.917 Base-Backbone interact. energy: -0.209 local terms energy: -123.716259 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -39.785 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: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -366.988428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.988428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.201225 (E_RNA) where: Base-Base interactions energy: -242.270 where: short stacking energy: -104.245 Base-Backbone interact. energy: 0.120 local terms energy: -125.051480 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -31.830 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: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -352.970446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.970446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.269647 (E_RNA) where: Base-Base interactions energy: -238.300 where: short stacking energy: -98.619 Base-Backbone interact. energy: -0.823 local terms energy: -114.146209 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -27.830 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: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -344.632264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.632264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.787861 (E_RNA) where: Base-Base interactions energy: -242.413 where: short stacking energy: -101.824 Base-Backbone interact. energy: -0.324 local terms energy: -102.050679 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -324.035149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.035149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.411148 (E_RNA) where: Base-Base interactions energy: -217.359 where: short stacking energy: -88.240 Base-Backbone interact. energy: -0.541 local terms energy: -106.510571 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -29.582 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: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -319.725935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.725935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.317989 (E_RNA) where: Base-Base interactions energy: -224.656 where: short stacking energy: -103.396 Base-Backbone interact. energy: -0.380 local terms energy: -95.282281 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -29.878 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: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -306.095452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.095452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.474430 (E_RNA) where: Base-Base interactions energy: -216.667 where: short stacking energy: -89.125 Base-Backbone interact. energy: 0.310 local terms energy: -90.116826 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -388.308121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.308121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.400973 (E_RNA) where: Base-Base interactions energy: -267.801 where: short stacking energy: -117.612 Base-Backbone interact. energy: -0.003 local terms energy: -120.597004 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -37.581 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: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -370.354756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.354756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.666258 (E_RNA) where: Base-Base interactions energy: -251.420 where: short stacking energy: -122.210 Base-Backbone interact. energy: -0.013 local terms energy: -119.233270 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -382.380790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.380790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.380790 (E_RNA) where: Base-Base interactions energy: -262.888 where: short stacking energy: -117.125 Base-Backbone interact. energy: -0.058 local terms energy: -119.435024 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -364.377766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.377766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.490877 (E_RNA) where: Base-Base interactions energy: -249.935 where: short stacking energy: -108.033 Base-Backbone interact. energy: -0.876 local terms energy: -113.679547 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -363.492120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.492120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.797497 (E_RNA) where: Base-Base interactions energy: -241.426 where: short stacking energy: -109.656 Base-Backbone interact. energy: -0.111 local terms energy: -122.259925 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -34.140 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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -355.680456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.680456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.035155 (E_RNA) where: Base-Base interactions energy: -241.906 where: short stacking energy: -115.790 Base-Backbone interact. energy: -0.699 local terms energy: -113.430093 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -33.603 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: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -350.031906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.031906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.181722 (E_RNA) where: Base-Base interactions energy: -246.354 where: short stacking energy: -109.904 Base-Backbone interact. energy: 0.209 local terms energy: -104.036226 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -35.947 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: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -339.832709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.832709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.847292 (E_RNA) where: Base-Base interactions energy: -235.705 where: short stacking energy: -100.597 Base-Backbone interact. energy: -0.002 local terms energy: -104.140822 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -28.359 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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -333.167695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.167695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.595221 (E_RNA) where: Base-Base interactions energy: -231.282 where: short stacking energy: -109.525 Base-Backbone interact. energy: -0.616 local terms energy: -102.697310 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -328.119534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.119534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.825309 (E_RNA) where: Base-Base interactions energy: -226.290 where: short stacking energy: -93.027 Base-Backbone interact. energy: -0.100 local terms energy: -102.435027 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -393.461851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.461851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.555470 (E_RNA) where: Base-Base interactions energy: -264.767 where: short stacking energy: -120.137 Base-Backbone interact. energy: -0.143 local terms energy: -128.645882 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -390.378990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.378990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.306864 (E_RNA) where: Base-Base interactions energy: -260.660 where: short stacking energy: -126.029 Base-Backbone interact. energy: -2.677 local terms energy: -127.969833 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -38.374 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: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -374.489705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.489705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.616582 (E_RNA) where: Base-Base interactions energy: -252.178 where: short stacking energy: -115.266 Base-Backbone interact. energy: 0.529 local terms energy: -122.967889 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -371.178293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.178293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.321850 (E_RNA) where: Base-Base interactions energy: -245.511 where: short stacking energy: -115.498 Base-Backbone interact. energy: -0.171 local terms energy: -125.640408 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -359.248404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.248404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.255212 (E_RNA) where: Base-Base interactions energy: -236.855 where: short stacking energy: -105.698 Base-Backbone interact. energy: -0.518 local terms energy: -121.882747 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -33.723 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: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -352.604613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.604613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.724080 (E_RNA) where: Base-Base interactions energy: -244.011 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.554 local terms energy: -108.158982 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -31.971 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: 111 Temperature: 1.200000 Total energy: -340.487487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.487487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.784301 (E_RNA) where: Base-Base interactions energy: -233.143 where: short stacking energy: -102.234 Base-Backbone interact. energy: -0.065 local terms energy: -107.577093 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -342.136737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.136737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.538518 (E_RNA) where: Base-Base interactions energy: -231.605 where: short stacking energy: -102.893 Base-Backbone interact. energy: 1.553 local terms energy: -112.485923 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -335.048945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.048945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.388013 (E_RNA) where: Base-Base interactions energy: -227.084 where: short stacking energy: -102.675 Base-Backbone interact. energy: -0.002 local terms energy: -108.302155 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -318.839231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.839231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.260241 (E_RNA) where: Base-Base interactions energy: -212.104 where: short stacking energy: -96.201 Base-Backbone interact. energy: -0.509 local terms energy: -106.647427 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -397.141375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.141375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.245685 (E_RNA) where: Base-Base interactions energy: -266.786 where: short stacking energy: -123.929 Base-Backbone interact. energy: -0.789 local terms energy: -129.670623 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -392.489547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.489547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.642484 (E_RNA) where: Base-Base interactions energy: -266.562 where: short stacking energy: -119.318 Base-Backbone interact. energy: -0.046 local terms energy: -126.034496 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -372.638509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.638509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.822457 (E_RNA) where: Base-Base interactions energy: -248.107 where: short stacking energy: -110.639 Base-Backbone interact. energy: -0.780 local terms energy: -123.935151 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -370.206527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.206527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.476712 (E_RNA) where: Base-Base interactions energy: -257.486 where: short stacking energy: -116.704 Base-Backbone interact. energy: -0.002 local terms energy: -112.988122 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -37.231 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: 112 Temperature: 1.100000 Total energy: -355.206103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.206103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.520479 (E_RNA) where: Base-Base interactions energy: -233.700 where: short stacking energy: -107.174 Base-Backbone interact. energy: 0.180 local terms energy: -122.000372 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -30.115 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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -357.333173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.333173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.396662 (E_RNA) where: Base-Base interactions energy: -248.309 where: short stacking energy: -107.459 Base-Backbone interact. energy: -0.429 local terms energy: -108.658511 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -28.936 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: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -354.760587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.760587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.822112 (E_RNA) where: Base-Base interactions energy: -240.724 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.093 local terms energy: -114.004997 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -29.901 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -352.443687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.443687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.580373 (E_RNA) where: Base-Base interactions energy: -240.266 where: short stacking energy: -106.732 Base-Backbone interact. energy: -0.013 local terms energy: -112.301749 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -30.975 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: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -340.354789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.354789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.493794 (E_RNA) where: Base-Base interactions energy: -232.580 where: short stacking energy: -100.979 Base-Backbone interact. energy: -0.003 local terms energy: -107.910931 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -318.984080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.984080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.996190 (E_RNA) where: Base-Base interactions energy: -224.204 where: short stacking energy: -90.564 Base-Backbone interact. energy: -1.123 local terms energy: -94.669210 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -393.824754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.824754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.937184 (E_RNA) where: Base-Base interactions energy: -266.563 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.608 local terms energy: -126.766050 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -33.402 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: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -392.285428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.285428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.605774 (E_RNA) where: Base-Base interactions energy: -263.532 where: short stacking energy: -121.929 Base-Backbone interact. energy: -0.260 local terms energy: -128.814234 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -39.231 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: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -381.363538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.363538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.460445 (E_RNA) where: Base-Base interactions energy: -258.454 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.003 local terms energy: -123.003251 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -33.562 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: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -365.102484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.102484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.180559 (E_RNA) where: Base-Base interactions energy: -254.210 where: short stacking energy: -118.430 Base-Backbone interact. energy: -0.015 local terms energy: -110.955655 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -354.345827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.345827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.548279 (E_RNA) where: Base-Base interactions energy: -236.958 where: short stacking energy: -109.004 Base-Backbone interact. energy: -0.008 local terms energy: -117.582112 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -363.806736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.806736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.807901 (E_RNA) where: Base-Base interactions energy: -245.165 where: short stacking energy: -112.954 Base-Backbone interact. energy: -0.675 local terms energy: -117.967545 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -341.884829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.884829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.200180 (E_RNA) where: Base-Base interactions energy: -230.496 where: short stacking energy: -97.145 Base-Backbone interact. energy: 0.605 local terms energy: -112.308720 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -29.077 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: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -340.310347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.310347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.630039 (E_RNA) where: Base-Base interactions energy: -239.755 where: short stacking energy: -105.674 Base-Backbone interact. energy: -0.130 local terms energy: -100.744942 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -328.392130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.392130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.780121 (E_RNA) where: Base-Base interactions energy: -223.060 where: short stacking energy: -90.538 Base-Backbone interact. energy: -0.021 local terms energy: -105.699547 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -317.141371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.141371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.397784 (E_RNA) where: Base-Base interactions energy: -215.297 where: short stacking energy: -90.665 Base-Backbone interact. energy: -0.024 local terms energy: -102.076259 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -23.758 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: 114 Temperature: 0.900000 Total energy: -393.629193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.629193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.845123 (E_RNA) where: Base-Base interactions energy: -272.880 where: short stacking energy: -126.223 Base-Backbone interact. energy: -1.629 local terms energy: -119.335709 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -393.860064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.860064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.058471 (E_RNA) where: Base-Base interactions energy: -264.934 where: short stacking energy: -117.651 Base-Backbone interact. energy: -1.184 local terms energy: -127.939964 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -37.221 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: 114 Temperature: 1.000000 Total energy: -369.523052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.523052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.783015 (E_RNA) where: Base-Base interactions energy: -258.826 where: short stacking energy: -117.362 Base-Backbone interact. energy: -0.735 local terms energy: -110.222181 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -361.764904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.764904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.871985 (E_RNA) where: Base-Base interactions energy: -240.936 where: short stacking energy: -102.079 Base-Backbone interact. energy: -0.495 local terms energy: -120.440782 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -33.229 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: 114 Temperature: 1.100000 Total energy: -357.258081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.258081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.545024 (E_RNA) where: Base-Base interactions energy: -247.899 where: short stacking energy: -104.838 Base-Backbone interact. energy: -0.480 local terms energy: -109.166013 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -360.437729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.437729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.881471 (E_RNA) where: Base-Base interactions energy: -246.237 where: short stacking energy: -110.452 Base-Backbone interact. energy: -0.458 local terms energy: -114.186038 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -344.521467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.521467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.243710 (E_RNA) where: Base-Base interactions energy: -234.977 where: short stacking energy: -109.917 Base-Backbone interact. energy: -0.009 local terms energy: -110.258135 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -337.259831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.259831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.793157 (E_RNA) where: Base-Base interactions energy: -239.441 where: short stacking energy: -97.061 Base-Backbone interact. energy: -1.251 local terms energy: -97.101071 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -319.694352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.694352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.010620 (E_RNA) where: Base-Base interactions energy: -220.820 where: short stacking energy: -101.225 Base-Backbone interact. energy: -0.065 local terms energy: -99.126016 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -338.113164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.113164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.178121 (E_RNA) where: Base-Base interactions energy: -221.976 where: short stacking energy: -91.573 Base-Backbone interact. energy: -0.589 local terms energy: -116.613800 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -390.317072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.317072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.830486 (E_RNA) where: Base-Base interactions energy: -261.831 where: short stacking energy: -124.298 Base-Backbone interact. energy: -0.030 local terms energy: -128.969566 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -36.877 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: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -386.432226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.432226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.497770 (E_RNA) where: Base-Base interactions energy: -262.876 where: short stacking energy: -116.227 Base-Backbone interact. energy: -0.002 local terms energy: -123.619722 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -367.922342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.922342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.010427 (E_RNA) where: Base-Base interactions energy: -251.736 where: short stacking energy: -113.353 Base-Backbone interact. energy: 3.813 local terms energy: -120.087781 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -32.910 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: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -376.653744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.653744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.032062 (E_RNA) where: Base-Base interactions energy: -260.854 where: short stacking energy: -119.129 Base-Backbone interact. energy: -0.010 local terms energy: -116.168801 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -35.868 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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -353.584293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.584293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.883669 (E_RNA) where: Base-Base interactions energy: -244.122 where: short stacking energy: -110.496 Base-Backbone interact. energy: 0.203 local terms energy: -109.965090 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -31.395 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: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -368.298920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.298920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.618330 (E_RNA) where: Base-Base interactions energy: -240.892 where: short stacking energy: -112.439 Base-Backbone interact. energy: -0.285 local terms energy: -127.441094 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -347.011422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.513295 (E_RNA) where: Base-Base interactions energy: -237.759 where: short stacking energy: -109.615 Base-Backbone interact. energy: -0.273 local terms energy: -109.481604 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -30.208 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: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -337.870488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.870488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.386610 (E_RNA) where: Base-Base interactions energy: -230.114 where: short stacking energy: -102.157 Base-Backbone interact. energy: -0.086 local terms energy: -108.186057 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -331.402390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.402390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.011277 (E_RNA) where: Base-Base interactions energy: -221.252 where: short stacking energy: -93.456 Base-Backbone interact. energy: -0.304 local terms energy: -110.455132 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -311.634605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.634605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.891738 (E_RNA) where: Base-Base interactions energy: -223.083 where: short stacking energy: -98.655 Base-Backbone interact. energy: -1.467 local terms energy: -87.341228 where: bonds (distance) C4'-P energy: -9.127 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -390.584402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.584402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.664896 (E_RNA) where: Base-Base interactions energy: -265.660 where: short stacking energy: -119.555 Base-Backbone interact. energy: -1.095 local terms energy: -123.910069 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -386.564146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.564146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.120434 (E_RNA) where: Base-Base interactions energy: -252.636 where: short stacking energy: -117.987 Base-Backbone interact. energy: -0.236 local terms energy: -134.247864 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -380.367692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.367692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.745819 (E_RNA) where: Base-Base interactions energy: -262.462 where: short stacking energy: -117.099 Base-Backbone interact. energy: -0.008 local terms energy: -118.275436 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -34.743 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: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -367.514302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.514302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.616029 (E_RNA) where: Base-Base interactions energy: -256.330 where: short stacking energy: -111.697 Base-Backbone interact. energy: -0.179 local terms energy: -111.106791 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -375.778748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.778748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.189693 (E_RNA) where: Base-Base interactions energy: -254.338 where: short stacking energy: -117.817 Base-Backbone interact. energy: -1.520 local terms energy: -120.331276 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -36.223 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: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -373.259765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.259765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.423537 (E_RNA) where: Base-Base interactions energy: -254.831 where: short stacking energy: -115.805 Base-Backbone interact. energy: -0.894 local terms energy: -117.698143 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -337.244850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.244850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.450841 (E_RNA) where: Base-Base interactions energy: -244.055 where: short stacking energy: -105.026 Base-Backbone interact. energy: -0.035 local terms energy: -93.360977 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -29.005 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: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -336.140069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.140069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.234606 (E_RNA) where: Base-Base interactions energy: -228.594 where: short stacking energy: -101.653 Base-Backbone interact. energy: -0.053 local terms energy: -107.587917 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -31.490 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: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -313.911715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.911715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.003132 (E_RNA) where: Base-Base interactions energy: -222.323 where: short stacking energy: -90.480 Base-Backbone interact. energy: -0.414 local terms energy: -91.265643 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -22.195 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: 116 Temperature: 1.350000 Total energy: -311.506144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.506144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.503975 (E_RNA) where: Base-Base interactions energy: -207.964 where: short stacking energy: -100.984 Base-Backbone interact. energy: -0.003 local terms energy: -104.536707 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -397.645295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.645295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.684639 (E_RNA) where: Base-Base interactions energy: -274.835 where: short stacking energy: -121.318 Base-Backbone interact. energy: -1.772 local terms energy: -121.076989 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -33.950 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: 117 Temperature: 0.950000 Total energy: -388.977293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.977293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.216150 (E_RNA) where: Base-Base interactions energy: -265.883 where: short stacking energy: -118.070 Base-Backbone interact. energy: 0.583 local terms energy: -123.915944 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -35.088 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: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -382.744015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.744015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.967918 (E_RNA) where: Base-Base interactions energy: -263.093 where: short stacking energy: -121.737 Base-Backbone interact. energy: -0.058 local terms energy: -119.817030 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -363.518169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.518169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.628113 (E_RNA) where: Base-Base interactions energy: -249.282 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.069 local terms energy: -114.277074 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -366.144830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.144830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.296600 (E_RNA) where: Base-Base interactions energy: -250.833 where: short stacking energy: -119.367 Base-Backbone interact. energy: -0.013 local terms energy: -115.450216 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -33.459 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: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -357.366948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.366948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.534771 (E_RNA) where: Base-Base interactions energy: -244.846 where: short stacking energy: -110.507 Base-Backbone interact. energy: -0.248 local terms energy: -112.440775 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -30.039 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: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -344.056942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.056942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.542495 (E_RNA) where: Base-Base interactions energy: -233.403 where: short stacking energy: -97.854 Base-Backbone interact. energy: -0.014 local terms energy: -111.125735 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -35.027 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: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -321.862149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.862149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.007038 (E_RNA) where: Base-Base interactions energy: -224.812 where: short stacking energy: -87.781 Base-Backbone interact. energy: -0.343 local terms energy: -96.852942 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -344.789961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.789961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.952173 (E_RNA) where: Base-Base interactions energy: -234.893 where: short stacking energy: -99.069 Base-Backbone interact. energy: -0.322 local terms energy: -109.737566 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -30.891 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -323.588186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.588186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.676389 (E_RNA) where: Base-Base interactions energy: -227.281 where: short stacking energy: -96.981 Base-Backbone interact. energy: -0.073 local terms energy: -96.322683 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -395.306089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.306089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.451591 (E_RNA) where: Base-Base interactions energy: -267.327 where: short stacking energy: -126.709 Base-Backbone interact. energy: -0.607 local terms energy: -127.518079 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -378.444934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.444934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.524344 (E_RNA) where: Base-Base interactions energy: -265.132 where: short stacking energy: -115.318 Base-Backbone interact. energy: -0.088 local terms energy: -113.304265 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -30.578 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: 118 Temperature: 1.000000 Total energy: -368.876127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.876127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.003290 (E_RNA) where: Base-Base interactions energy: -249.221 where: short stacking energy: -110.592 Base-Backbone interact. energy: -0.873 local terms energy: -118.909242 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -369.118927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.118927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.140826 (E_RNA) where: Base-Base interactions energy: -259.939 where: short stacking energy: -110.823 Base-Backbone interact. energy: 0.782 local terms energy: -109.983714 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -362.922543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.922543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.293173 (E_RNA) where: Base-Base interactions energy: -243.197 where: short stacking energy: -107.013 Base-Backbone interact. energy: 0.140 local terms energy: -120.235782 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -346.357351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.357351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.841142 (E_RNA) where: Base-Base interactions energy: -231.927 where: short stacking energy: -100.096 Base-Backbone interact. energy: -0.748 local terms energy: -114.165975 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -29.283 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: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -339.644619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.644619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.683033 (E_RNA) where: Base-Base interactions energy: -241.372 where: short stacking energy: -98.088 Base-Backbone interact. energy: -0.200 local terms energy: -98.110875 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -348.266754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.266754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.567155 (E_RNA) where: Base-Base interactions energy: -247.621 where: short stacking energy: -93.519 Base-Backbone interact. energy: -0.009 local terms energy: -100.936714 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -29.181 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: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -336.543411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.543411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.143799 (E_RNA) where: Base-Base interactions energy: -233.522 where: short stacking energy: -107.427 Base-Backbone interact. energy: -0.303 local terms energy: -103.318852 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -318.231387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.231387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.368737 (E_RNA) where: Base-Base interactions energy: -223.329 where: short stacking energy: -95.401 Base-Backbone interact. energy: -0.029 local terms energy: -95.011084 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -390.552470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.552470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.672859 (E_RNA) where: Base-Base interactions energy: -268.938 where: short stacking energy: -119.993 Base-Backbone interact. energy: -0.026 local terms energy: -121.709384 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -30.952 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: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -385.375012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.375012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.391328 (E_RNA) where: Base-Base interactions energy: -260.893 where: short stacking energy: -111.978 Base-Backbone interact. energy: -0.153 local terms energy: -124.345793 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -36.784 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: 119 Temperature: 1.000000 Total energy: -371.871486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.871486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.287841 (E_RNA) where: Base-Base interactions energy: -251.807 where: short stacking energy: -111.953 Base-Backbone interact. energy: -0.019 local terms energy: -120.462022 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -365.980124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.980124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.178724 (E_RNA) where: Base-Base interactions energy: -254.452 where: short stacking energy: -109.818 Base-Backbone interact. energy: -0.055 local terms energy: -111.670995 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -32.752 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: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -363.232927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.232927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.491857 (E_RNA) where: Base-Base interactions energy: -250.715 where: short stacking energy: -106.703 Base-Backbone interact. energy: -0.116 local terms energy: -112.660225 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -30.825 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: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -350.978189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.978189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.983848 (E_RNA) where: Base-Base interactions energy: -248.291 where: short stacking energy: -107.558 Base-Backbone interact. energy: -1.434 local terms energy: -101.258990 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -29.802 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: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -349.269523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.269523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.391254 (E_RNA) where: Base-Base interactions energy: -236.245 where: short stacking energy: -106.494 Base-Backbone interact. energy: -0.774 local terms energy: -112.372811 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -334.085422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.085422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.649688 (E_RNA) where: Base-Base interactions energy: -230.051 where: short stacking energy: -102.207 Base-Backbone interact. energy: -0.093 local terms energy: -104.506296 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -35.303 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: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -328.925105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.925105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.092319 (E_RNA) where: Base-Base interactions energy: -219.038 where: short stacking energy: -96.457 Base-Backbone interact. energy: -0.020 local terms energy: -110.034745 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -26.003 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -332.338922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.338922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.769143 (E_RNA) where: Base-Base interactions energy: -225.482 where: short stacking energy: -97.495 Base-Backbone interact. energy: -0.133 local terms energy: -107.154314 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -28.947 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: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -389.065253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.065253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.194477 (E_RNA) where: Base-Base interactions energy: -264.006 where: short stacking energy: -115.460 Base-Backbone interact. energy: -0.003 local terms energy: -125.185418 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -382.704620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.704620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.958010 (E_RNA) where: Base-Base interactions energy: -263.117 where: short stacking energy: -124.138 Base-Backbone interact. energy: -0.064 local terms energy: -119.776658 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -36.787 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: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -376.504633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.504633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.611094 (E_RNA) where: Base-Base interactions energy: -267.401 where: short stacking energy: -124.343 Base-Backbone interact. energy: -1.155 local terms energy: -108.055933 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -382.507051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.507051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.673631 (E_RNA) where: Base-Base interactions energy: -259.714 where: short stacking energy: -116.331 Base-Backbone interact. energy: -0.004 local terms energy: -122.955521 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -361.542921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.542921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.039130 (E_RNA) where: Base-Base interactions energy: -247.681 where: short stacking energy: -114.456 Base-Backbone interact. energy: -0.043 local terms energy: -114.314987 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -31.767 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: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -351.651375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.651375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.919603 (E_RNA) where: Base-Base interactions energy: -237.074 where: short stacking energy: -103.179 Base-Backbone interact. energy: -0.898 local terms energy: -113.947427 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -32.286 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -346.451232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.451232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.561328 (E_RNA) where: Base-Base interactions energy: -245.056 where: short stacking energy: -106.775 Base-Backbone interact. energy: -0.111 local terms energy: -101.394406 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -353.654679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.654679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.900411 (E_RNA) where: Base-Base interactions energy: -232.446 where: short stacking energy: -102.931 Base-Backbone interact. energy: 0.307 local terms energy: -121.761032 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -341.374773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.374773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.591380 (E_RNA) where: Base-Base interactions energy: -231.301 where: short stacking energy: -103.621 Base-Backbone interact. energy: -0.105 local terms energy: -110.185009 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -318.650490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.650490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.838392 (E_RNA) where: Base-Base interactions energy: -222.719 where: short stacking energy: -97.962 Base-Backbone interact. energy: -0.739 local terms energy: -95.380282 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -383.860027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.860027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.950854 (E_RNA) where: Base-Base interactions energy: -256.376 where: short stacking energy: -114.834 Base-Backbone interact. energy: 0.024 local terms energy: -127.599027 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -389.741310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.741310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.866538 (E_RNA) where: Base-Base interactions energy: -259.811 where: short stacking energy: -116.321 Base-Backbone interact. energy: -0.031 local terms energy: -130.024812 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -380.615098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.615098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.945621 (E_RNA) where: Base-Base interactions energy: -256.794 where: short stacking energy: -118.997 Base-Backbone interact. energy: -0.060 local terms energy: -124.091108 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -368.366189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.366189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.392757 (E_RNA) where: Base-Base interactions energy: -254.016 where: short stacking energy: -118.300 Base-Backbone interact. energy: -0.101 local terms energy: -114.276187 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -34.996 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: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -355.984092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.984092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.099864 (E_RNA) where: Base-Base interactions energy: -241.816 where: short stacking energy: -113.220 Base-Backbone interact. energy: -0.004 local terms energy: -114.279900 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -31.864 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -350.877443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.877443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.273095 (E_RNA) where: Base-Base interactions energy: -243.940 where: short stacking energy: -101.685 Base-Backbone interact. energy: -0.074 local terms energy: -107.258580 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -35.297 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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -349.914232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.914232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.045041 (E_RNA) where: Base-Base interactions energy: -243.239 where: short stacking energy: -104.464 Base-Backbone interact. energy: -0.068 local terms energy: -106.737761 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -337.986287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.986287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.202972 (E_RNA) where: Base-Base interactions energy: -232.225 where: short stacking energy: -99.129 Base-Backbone interact. energy: -0.048 local terms energy: -105.930786 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -334.292766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.292766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.382507 (E_RNA) where: Base-Base interactions energy: -231.058 where: short stacking energy: -105.307 Base-Backbone interact. energy: -0.116 local terms energy: -103.208804 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -30.547 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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -331.385501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.385501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.023719 (E_RNA) where: Base-Base interactions energy: -237.635 where: short stacking energy: -98.330 Base-Backbone interact. energy: -0.053 local terms energy: -94.336304 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -399.531357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.531357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.632851 (E_RNA) where: Base-Base interactions energy: -276.108 where: short stacking energy: -122.392 Base-Backbone interact. energy: -0.394 local terms energy: -123.131209 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -380.974008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.974008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.056970 (E_RNA) where: Base-Base interactions energy: -257.314 where: short stacking energy: -111.410 Base-Backbone interact. energy: -0.001 local terms energy: -123.742398 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -375.302629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.302629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.442766 (E_RNA) where: Base-Base interactions energy: -250.748 where: short stacking energy: -118.548 Base-Backbone interact. energy: -1.446 local terms energy: -123.248214 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -369.535226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.535226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.586422 (E_RNA) where: Base-Base interactions energy: -254.759 where: short stacking energy: -108.727 Base-Backbone interact. energy: -0.378 local terms energy: -114.448916 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -362.019937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.019937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.411318 (E_RNA) where: Base-Base interactions energy: -241.787 where: short stacking energy: -101.895 Base-Backbone interact. energy: -0.018 local terms energy: -120.606623 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -32.870 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: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -346.569563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.569563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.197071 (E_RNA) where: Base-Base interactions energy: -242.469 where: short stacking energy: -108.868 Base-Backbone interact. energy: -0.427 local terms energy: -104.301563 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -32.422 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -343.933704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.933704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.470966 (E_RNA) where: Base-Base interactions energy: -235.718 where: short stacking energy: -108.620 Base-Backbone interact. energy: -0.026 local terms energy: -108.727041 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -343.140961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.140961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.309473 (E_RNA) where: Base-Base interactions energy: -235.681 where: short stacking energy: -105.082 Base-Backbone interact. energy: -0.197 local terms energy: -107.431585 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -337.089050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.089050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.248262 (E_RNA) where: Base-Base interactions energy: -224.432 where: short stacking energy: -94.253 Base-Backbone interact. energy: -0.017 local terms energy: -112.798753 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -313.403979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.403979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.570963 (E_RNA) where: Base-Base interactions energy: -215.600 where: short stacking energy: -95.862 Base-Backbone interact. energy: -0.003 local terms energy: -97.967615 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -403.862981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.862981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.953527 (E_RNA) where: Base-Base interactions energy: -280.414 where: short stacking energy: -122.093 Base-Backbone interact. energy: -0.487 local terms energy: -123.053130 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -395.886666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.886666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.168864 (E_RNA) where: Base-Base interactions energy: -263.947 where: short stacking energy: -119.665 Base-Backbone interact. energy: -0.073 local terms energy: -132.149157 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -387.003429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.003429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.378409 (E_RNA) where: Base-Base interactions energy: -259.151 where: short stacking energy: -116.184 Base-Backbone interact. energy: -0.077 local terms energy: -128.150230 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -34.638 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: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -381.662401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.662401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.893379 (E_RNA) where: Base-Base interactions energy: -261.707 where: short stacking energy: -123.361 Base-Backbone interact. energy: -0.005 local terms energy: -120.180690 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -369.493278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.493278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.809708 (E_RNA) where: Base-Base interactions energy: -250.737 where: short stacking energy: -113.321 Base-Backbone interact. energy: 0.602 local terms energy: -119.675553 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -33.471 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: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -360.678352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.678352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.735214 (E_RNA) where: Base-Base interactions energy: -242.040 where: short stacking energy: -105.045 Base-Backbone interact. energy: -0.007 local terms energy: -118.687764 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -347.045337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.045337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.063458 (E_RNA) where: Base-Base interactions energy: -249.802 where: short stacking energy: -107.238 Base-Backbone interact. energy: -0.448 local terms energy: -96.813443 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -30.198 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: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -351.589638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.589638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.856866 (E_RNA) where: Base-Base interactions energy: -239.897 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.105 local terms energy: -111.855498 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -324.493773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.493773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.745613 (E_RNA) where: Base-Base interactions energy: -234.358 where: short stacking energy: -99.492 Base-Backbone interact. energy: -0.050 local terms energy: -90.338026 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -310.094271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.094271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.401710 (E_RNA) where: Base-Base interactions energy: -207.113 where: short stacking energy: -86.131 Base-Backbone interact. energy: -0.046 local terms energy: -103.242481 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -27.697 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: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -402.675930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.675930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.785357 (E_RNA) where: Base-Base interactions energy: -274.517 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.724 local terms energy: -127.544528 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -35.185 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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -382.511440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.511440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.612440 (E_RNA) where: Base-Base interactions energy: -256.917 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.002 local terms energy: -125.693045 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -374.284884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.284884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.472121 (E_RNA) where: Base-Base interactions energy: -250.397 where: short stacking energy: -112.561 Base-Backbone interact. energy: -0.027 local terms energy: -124.048421 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -35.756 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: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -361.029892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.029892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.516802 (E_RNA) where: Base-Base interactions energy: -241.715 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.015 local terms energy: -119.786444 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -33.405 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: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -361.092313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.092313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.750641 (E_RNA) where: Base-Base interactions energy: -252.410 where: short stacking energy: -117.956 Base-Backbone interact. energy: -0.008 local terms energy: -109.332226 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -354.563027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.563027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.907503 (E_RNA) where: Base-Base interactions energy: -229.716 where: short stacking energy: -96.691 Base-Backbone interact. energy: -0.001 local terms energy: -125.190846 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -346.067431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.067431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.128271 (E_RNA) where: Base-Base interactions energy: -237.350 where: short stacking energy: -103.122 Base-Backbone interact. energy: -0.381 local terms energy: -108.397872 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -346.139839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.139839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.407162 (E_RNA) where: Base-Base interactions energy: -229.629 where: short stacking energy: -103.094 Base-Backbone interact. energy: -0.007 local terms energy: -116.772010 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -328.208642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.208642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.349599 (E_RNA) where: Base-Base interactions energy: -223.552 where: short stacking energy: -97.245 Base-Backbone interact. energy: -0.000 local terms energy: -104.797028 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -313.774441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.774441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.068670 (E_RNA) where: Base-Base interactions energy: -214.696 where: short stacking energy: -83.542 Base-Backbone interact. energy: -0.168 local terms energy: -99.203856 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -26.841 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: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -399.270676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.270676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.396751 (E_RNA) where: Base-Base interactions energy: -272.297 where: short stacking energy: -125.934 Base-Backbone interact. energy: 1.216 local terms energy: -128.315901 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -387.580602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.580602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.772759 (E_RNA) where: Base-Base interactions energy: -256.450 where: short stacking energy: -118.320 Base-Backbone interact. energy: -0.000 local terms energy: -131.322917 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -370.011144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.011144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.481341 (E_RNA) where: Base-Base interactions energy: -246.849 where: short stacking energy: -113.123 Base-Backbone interact. energy: -2.694 local terms energy: -120.938626 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -372.685501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.685501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.737436 (E_RNA) where: Base-Base interactions energy: -262.938 where: short stacking energy: -116.853 Base-Backbone interact. energy: -1.190 local terms energy: -108.609358 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -358.317552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.317552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.778358 (E_RNA) where: Base-Base interactions energy: -244.667 where: short stacking energy: -114.066 Base-Backbone interact. energy: -1.037 local terms energy: -113.074065 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -35.418 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -353.435595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.435595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.662160 (E_RNA) where: Base-Base interactions energy: -238.991 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.038 local terms energy: -114.632963 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -355.852101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.852101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.080518 (E_RNA) where: Base-Base interactions energy: -247.754 where: short stacking energy: -105.331 Base-Backbone interact. energy: -0.001 local terms energy: -108.326188 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -337.052072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.052072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.571719 (E_RNA) where: Base-Base interactions energy: -231.562 where: short stacking energy: -99.673 Base-Backbone interact. energy: -0.017 local terms energy: -105.992732 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -337.149233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.149233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.477230 (E_RNA) where: Base-Base interactions energy: -244.278 where: short stacking energy: -105.040 Base-Backbone interact. energy: -0.158 local terms energy: -93.041082 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -27.585 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: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -319.738914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.738914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.126814 (E_RNA) where: Base-Base interactions energy: -211.740 where: short stacking energy: -90.948 Base-Backbone interact. energy: -0.007 local terms energy: -109.380136 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -389.557731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.557731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.845636 (E_RNA) where: Base-Base interactions energy: -263.274 where: short stacking energy: -117.587 Base-Backbone interact. energy: -0.001 local terms energy: -126.570975 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -385.630760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.630760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.656443 (E_RNA) where: Base-Base interactions energy: -262.389 where: short stacking energy: -119.281 Base-Backbone interact. energy: -0.104 local terms energy: -123.163484 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -36.225 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: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -378.770250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.770250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.878271 (E_RNA) where: Base-Base interactions energy: -268.271 where: short stacking energy: -119.029 Base-Backbone interact. energy: -0.003 local terms energy: -110.604147 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -366.943737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.943737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.048583 (E_RNA) where: Base-Base interactions energy: -258.604 where: short stacking energy: -111.955 Base-Backbone interact. energy: -0.945 local terms energy: -107.500159 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -34.974 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: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -354.890757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.890757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.206614 (E_RNA) where: Base-Base interactions energy: -239.610 where: short stacking energy: -109.461 Base-Backbone interact. energy: -0.118 local terms energy: -115.478499 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -30.223 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: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -340.852164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.852164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.381221 (E_RNA) where: Base-Base interactions energy: -231.484 where: short stacking energy: -97.003 Base-Backbone interact. energy: -0.603 local terms energy: -109.293970 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -344.974394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.974394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.260784 (E_RNA) where: Base-Base interactions energy: -230.756 where: short stacking energy: -100.898 Base-Backbone interact. energy: -0.451 local terms energy: -114.053126 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -30.467 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: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -347.423345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.423345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.787346 (E_RNA) where: Base-Base interactions energy: -242.824 where: short stacking energy: -101.330 Base-Backbone interact. energy: -0.026 local terms energy: -104.937630 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -33.571 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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -326.671970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.671970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.771233 (E_RNA) where: Base-Base interactions energy: -225.945 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.290 local terms energy: -100.535971 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -317.760575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.760575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.906442 (E_RNA) where: Base-Base interactions energy: -225.298 where: short stacking energy: -101.404 Base-Backbone interact. energy: 0.827 local terms energy: -93.435103 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -389.151582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.151582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.461549 (E_RNA) where: Base-Base interactions energy: -267.951 where: short stacking energy: -119.775 Base-Backbone interact. energy: -0.171 local terms energy: -121.339779 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -378.582275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.582275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.738214 (E_RNA) where: Base-Base interactions energy: -259.983 where: short stacking energy: -114.349 Base-Backbone interact. energy: 1.049 local terms energy: -119.804258 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -384.988760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.988760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.090251 (E_RNA) where: Base-Base interactions energy: -263.023 where: short stacking energy: -120.478 Base-Backbone interact. energy: -0.244 local terms energy: -121.823789 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -381.503581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.503581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.651787 (E_RNA) where: Base-Base interactions energy: -262.694 where: short stacking energy: -122.397 Base-Backbone interact. energy: -0.001 local terms energy: -118.956929 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -35.495 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: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -372.566892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.566892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.926791 (E_RNA) where: Base-Base interactions energy: -259.755 where: short stacking energy: -115.879 Base-Backbone interact. energy: -0.728 local terms energy: -112.444115 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -33.477 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: 127 Temperature: 1.150000 Total energy: -364.196381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.196381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.351309 (E_RNA) where: Base-Base interactions energy: -251.527 where: short stacking energy: -110.800 Base-Backbone interact. energy: -0.558 local terms energy: -112.266743 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -354.405303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.405303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.604972 (E_RNA) where: Base-Base interactions energy: -246.045 where: short stacking energy: -105.262 Base-Backbone interact. energy: 1.452 local terms energy: -110.011530 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -346.888263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.888263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.293110 (E_RNA) where: Base-Base interactions energy: -241.028 where: short stacking energy: -101.602 Base-Backbone interact. energy: -0.259 local terms energy: -106.006587 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -342.378349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.378349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.675106 (E_RNA) where: Base-Base interactions energy: -237.962 where: short stacking energy: -100.666 Base-Backbone interact. energy: -0.672 local terms energy: -104.041877 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -26.701 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: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -322.607464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.607464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.118038 (E_RNA) where: Base-Base interactions energy: -223.938 where: short stacking energy: -90.069 Base-Backbone interact. energy: -0.616 local terms energy: -98.563556 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -384.650004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.650004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.817792 (E_RNA) where: Base-Base interactions energy: -256.910 where: short stacking energy: -114.006 Base-Backbone interact. energy: -0.006 local terms energy: -127.901267 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -386.932163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.932163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.933459 (E_RNA) where: Base-Base interactions energy: -266.879 where: short stacking energy: -126.055 Base-Backbone interact. energy: -0.001 local terms energy: -120.053716 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -381.106546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.106546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.481551 (E_RNA) where: Base-Base interactions energy: -263.938 where: short stacking energy: -120.765 Base-Backbone interact. energy: -0.393 local terms energy: -117.150572 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -33.665 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: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -367.504355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.504355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.850442 (E_RNA) where: Base-Base interactions energy: -249.184 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.758 local terms energy: -117.907801 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -34.608 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: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -364.525394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.525394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.650461 (E_RNA) where: Base-Base interactions energy: -253.639 where: short stacking energy: -113.085 Base-Backbone interact. energy: -0.247 local terms energy: -110.763941 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -361.329310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.329310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.400946 (E_RNA) where: Base-Base interactions energy: -252.788 where: short stacking energy: -109.909 Base-Backbone interact. energy: -0.027 local terms energy: -108.585306 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -350.887429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.887429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.969148 (E_RNA) where: Base-Base interactions energy: -237.074 where: short stacking energy: -97.578 Base-Backbone interact. energy: -0.100 local terms energy: -113.795147 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -33.797 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: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -338.881764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.881764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.345867 (E_RNA) where: Base-Base interactions energy: -228.087 where: short stacking energy: -100.642 Base-Backbone interact. energy: -0.294 local terms energy: -110.965718 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -331.492963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.492963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.622861 (E_RNA) where: Base-Base interactions energy: -226.041 where: short stacking energy: -98.133 Base-Backbone interact. energy: -0.569 local terms energy: -105.012021 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -27.448 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: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -318.297971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.297971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.041303 (E_RNA) where: Base-Base interactions energy: -219.719 where: short stacking energy: -93.599 Base-Backbone interact. energy: -0.122 local terms energy: -99.200594 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -30.905 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: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -399.044298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.044298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.157275 (E_RNA) where: Base-Base interactions energy: -266.069 where: short stacking energy: -113.855 Base-Backbone interact. energy: -1.359 local terms energy: -131.728614 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -384.784660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.784660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.813795 (E_RNA) where: Base-Base interactions energy: -265.838 where: short stacking energy: -121.884 Base-Backbone interact. energy: -0.074 local terms energy: -118.902243 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -366.362958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.362958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.612551 (E_RNA) where: Base-Base interactions energy: -245.659 where: short stacking energy: -109.331 Base-Backbone interact. energy: -0.699 local terms energy: -120.254312 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -33.061 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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -372.379620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.379620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.684757 (E_RNA) where: Base-Base interactions energy: -252.598 where: short stacking energy: -118.455 Base-Backbone interact. energy: -0.179 local terms energy: -119.907846 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -37.028 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: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -358.477583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.477583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.562996 (E_RNA) where: Base-Base interactions energy: -243.218 where: short stacking energy: -101.426 Base-Backbone interact. energy: -0.102 local terms energy: -115.243550 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -345.164199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.164199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.514945 (E_RNA) where: Base-Base interactions energy: -235.285 where: short stacking energy: -97.954 Base-Backbone interact. energy: -0.133 local terms energy: -110.096429 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -354.278301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.278301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.639690 (E_RNA) where: Base-Base interactions energy: -235.515 where: short stacking energy: -109.750 Base-Backbone interact. energy: -0.052 local terms energy: -119.072803 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -351.410205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.410205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.526816 (E_RNA) where: Base-Base interactions energy: -247.185 where: short stacking energy: -109.308 Base-Backbone interact. energy: -0.940 local terms energy: -103.401497 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -32.756 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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -336.839000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.839000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.131227 (E_RNA) where: Base-Base interactions energy: -213.416 where: short stacking energy: -104.276 Base-Backbone interact. energy: -0.661 local terms energy: -123.054469 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -37.677 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: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -325.742228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.742228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.259654 (E_RNA) where: Base-Base interactions energy: -218.651 where: short stacking energy: -91.821 Base-Backbone interact. energy: -0.152 local terms energy: -107.456371 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -29.391 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: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -392.251138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.251138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.507536 (E_RNA) where: Base-Base interactions energy: -268.441 where: short stacking energy: -114.265 Base-Backbone interact. energy: -0.110 local terms energy: -123.956484 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -34.367 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: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -387.723059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.723059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.863759 (E_RNA) where: Base-Base interactions energy: -259.985 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.739 local terms energy: -127.139385 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -368.886510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.886510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.020429 (E_RNA) where: Base-Base interactions energy: -262.352 where: short stacking energy: -102.307 Base-Backbone interact. energy: -0.274 local terms energy: -106.394458 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -361.603150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.603150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.975990 (E_RNA) where: Base-Base interactions energy: -245.933 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.020 local terms energy: -116.023264 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -33.171 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: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -371.456944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.456944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.753739 (E_RNA) where: Base-Base interactions energy: -250.734 where: short stacking energy: -109.695 Base-Backbone interact. energy: -0.013 local terms energy: -121.007140 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -38.740 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -351.056290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.056290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.406860 (E_RNA) where: Base-Base interactions energy: -241.824 where: short stacking energy: -107.549 Base-Backbone interact. energy: -0.484 local terms energy: -109.098435 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -349.093428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.093428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.551720 (E_RNA) where: Base-Base interactions energy: -233.281 where: short stacking energy: -108.788 Base-Backbone interact. energy: -0.057 local terms energy: -116.214262 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -32.703 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: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -347.107400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.107400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.724897 (E_RNA) where: Base-Base interactions energy: -231.953 where: short stacking energy: -99.890 Base-Backbone interact. energy: -0.001 local terms energy: -115.771120 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -36.291 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -331.809820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.809820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.137520 (E_RNA) where: Base-Base interactions energy: -220.581 where: short stacking energy: -96.350 Base-Backbone interact. energy: -0.303 local terms energy: -111.253660 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -27.177 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: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -320.470273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.470273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.168355 (E_RNA) where: Base-Base interactions energy: -226.971 where: short stacking energy: -91.672 Base-Backbone interact. energy: -0.057 local terms energy: -94.140779 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -27.806 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: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -395.640680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.640680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.841072 (E_RNA) where: Base-Base interactions energy: -264.521 where: short stacking energy: -122.789 Base-Backbone interact. energy: -0.728 local terms energy: -130.592552 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -385.775083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.775083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.924087 (E_RNA) where: Base-Base interactions energy: -264.106 where: short stacking energy: -117.078 Base-Backbone interact. energy: -0.037 local terms energy: -121.780936 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -376.312874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.312874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.598999 (E_RNA) where: Base-Base interactions energy: -257.902 where: short stacking energy: -118.633 Base-Backbone interact. energy: -0.010 local terms energy: -118.686879 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -36.426 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: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -368.544533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.544533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.761869 (E_RNA) where: Base-Base interactions energy: -254.973 where: short stacking energy: -112.832 Base-Backbone interact. energy: -0.320 local terms energy: -113.468468 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -36.443 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: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -366.191240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.191240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.498556 (E_RNA) where: Base-Base interactions energy: -257.450 where: short stacking energy: -110.972 Base-Backbone interact. energy: 1.460 local terms energy: -110.508875 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -358.795303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.795303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.937760 (E_RNA) where: Base-Base interactions energy: -238.787 where: short stacking energy: -106.287 Base-Backbone interact. energy: -0.219 local terms energy: -119.931221 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -35.784 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: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -354.317322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.317322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.645319 (E_RNA) where: Base-Base interactions energy: -242.528 where: short stacking energy: -104.268 Base-Backbone interact. energy: -0.322 local terms energy: -111.795402 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -31.100 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: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -347.522546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.522546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.707300 (E_RNA) where: Base-Base interactions energy: -234.201 where: short stacking energy: -97.735 Base-Backbone interact. energy: -0.596 local terms energy: -112.909811 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -32.703 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: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -342.487651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.487651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.032747 (E_RNA) where: Base-Base interactions energy: -231.888 where: short stacking energy: -101.948 Base-Backbone interact. energy: -0.068 local terms energy: -111.076683 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -31.408 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: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -322.306085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.306085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.626589 (E_RNA) where: Base-Base interactions energy: -220.420 where: short stacking energy: -98.295 Base-Backbone interact. energy: -0.000 local terms energy: -102.206718 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -396.520415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.520415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.730305 (E_RNA) where: Base-Base interactions energy: -274.530 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.657 local terms energy: -121.543365 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -387.280288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.280288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.409542 (E_RNA) where: Base-Base interactions energy: -260.366 where: short stacking energy: -120.072 Base-Backbone interact. energy: -0.805 local terms energy: -126.238165 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -34.462 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: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -369.760472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.760472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.912654 (E_RNA) where: Base-Base interactions energy: -252.849 where: short stacking energy: -111.603 Base-Backbone interact. energy: 1.056 local terms energy: -118.119155 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -32.412 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -366.542358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.542358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.053224 (E_RNA) where: Base-Base interactions energy: -245.133 where: short stacking energy: -110.265 Base-Backbone interact. energy: 0.513 local terms energy: -122.433287 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -362.319799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.319799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.497071 (E_RNA) where: Base-Base interactions energy: -248.111 where: short stacking energy: -109.485 Base-Backbone interact. energy: -0.011 local terms energy: -114.376064 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -36.877 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: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -358.825778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.825778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.844237 (E_RNA) where: Base-Base interactions energy: -248.622 where: short stacking energy: -108.795 Base-Backbone interact. energy: -0.056 local terms energy: -110.165766 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -348.487825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.487825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.720144 (E_RNA) where: Base-Base interactions energy: -236.710 where: short stacking energy: -102.889 Base-Backbone interact. energy: -0.024 local terms energy: -111.985987 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -344.925912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.925912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.324568 (E_RNA) where: Base-Base interactions energy: -230.726 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.298 local terms energy: -114.301026 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -323.017035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.017035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.271972 (E_RNA) where: Base-Base interactions energy: -226.165 where: short stacking energy: -91.671 Base-Backbone interact. energy: -0.003 local terms energy: -97.103941 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -333.332190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.332190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.758451 (E_RNA) where: Base-Base interactions energy: -236.727 where: short stacking energy: -95.263 Base-Backbone interact. energy: -0.014 local terms energy: -97.017762 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -30.670 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: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -382.629822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.629822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.852352 (E_RNA) where: Base-Base interactions energy: -267.065 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.257 local terms energy: -115.530628 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -32.235 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: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -394.191358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.191358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.360951 (E_RNA) where: Base-Base interactions energy: -270.652 where: short stacking energy: -127.652 Base-Backbone interact. energy: 0.496 local terms energy: -124.204851 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -378.820112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.820112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.844462 (E_RNA) where: Base-Base interactions energy: -253.399 where: short stacking energy: -114.861 Base-Backbone interact. energy: -0.102 local terms energy: -125.343881 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -31.035 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -357.575721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.575721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.003162 (E_RNA) where: Base-Base interactions energy: -241.013 where: short stacking energy: -102.441 Base-Backbone interact. energy: -0.137 local terms energy: -116.853340 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -372.631131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.631131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.674944 (E_RNA) where: Base-Base interactions energy: -252.894 where: short stacking energy: -112.429 Base-Backbone interact. energy: -0.329 local terms energy: -119.452138 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -355.202744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.202744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.418785 (E_RNA) where: Base-Base interactions energy: -244.098 where: short stacking energy: -109.100 Base-Backbone interact. energy: -0.798 local terms energy: -110.522949 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -352.638094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.638094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.940454 (E_RNA) where: Base-Base interactions energy: -241.336 where: short stacking energy: -103.415 Base-Backbone interact. energy: -0.443 local terms energy: -111.161883 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -31.068 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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -333.321357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.321357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.714722 (E_RNA) where: Base-Base interactions energy: -216.030 where: short stacking energy: -94.481 Base-Backbone interact. energy: -0.353 local terms energy: -117.331950 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -337.729399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.729399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.125825 (E_RNA) where: Base-Base interactions energy: -230.156 where: short stacking energy: -91.981 Base-Backbone interact. energy: -0.325 local terms energy: -107.645043 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -311.966502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.966502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.996413 (E_RNA) where: Base-Base interactions energy: -207.188 where: short stacking energy: -89.148 Base-Backbone interact. energy: -0.082 local terms energy: -104.726136 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -26.894 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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -395.783038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.783038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.903392 (E_RNA) where: Base-Base interactions energy: -274.359 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.001 local terms energy: -121.543477 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -35.712 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: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -387.058053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.058053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.603628 (E_RNA) where: Base-Base interactions energy: -270.175 where: short stacking energy: -119.223 Base-Backbone interact. energy: -0.577 local terms energy: -116.852355 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -385.900608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.900608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.031982 (E_RNA) where: Base-Base interactions energy: -260.438 where: short stacking energy: -111.488 Base-Backbone interact. energy: -0.325 local terms energy: -125.268668 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -382.141019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.141019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.218998 (E_RNA) where: Base-Base interactions energy: -266.889 where: short stacking energy: -117.553 Base-Backbone interact. energy: -0.023 local terms energy: -115.306913 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -362.476936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.476936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.573704 (E_RNA) where: Base-Base interactions energy: -247.578 where: short stacking energy: -100.725 Base-Backbone interact. energy: -0.470 local terms energy: -114.525717 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -361.900963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.900963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.901462 (E_RNA) where: Base-Base interactions energy: -244.612 where: short stacking energy: -106.160 Base-Backbone interact. energy: -0.005 local terms energy: -117.283998 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -33.767 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -358.881080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.881080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.118022 (E_RNA) where: Base-Base interactions energy: -249.554 where: short stacking energy: -109.330 Base-Backbone interact. energy: -0.001 local terms energy: -109.562545 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -33.433 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: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -338.936911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.936911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.432004 (E_RNA) where: Base-Base interactions energy: -228.092 where: short stacking energy: -98.332 Base-Backbone interact. energy: -1.581 local terms energy: -109.758682 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -27.689 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: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -329.204784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.204784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.533232 (E_RNA) where: Base-Base interactions energy: -224.560 where: short stacking energy: -87.105 Base-Backbone interact. energy: 1.839 local terms energy: -106.811732 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -31.541 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: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -330.625106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.625106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.796380 (E_RNA) where: Base-Base interactions energy: -237.199 where: short stacking energy: -103.917 Base-Backbone interact. energy: 0.827 local terms energy: -94.424506 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -394.641395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.641395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.000335 (E_RNA) where: Base-Base interactions energy: -269.374 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.810 local terms energy: -124.816147 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -392.639739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.639739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.749155 (E_RNA) where: Base-Base interactions energy: -269.258 where: short stacking energy: -117.270 Base-Backbone interact. energy: -0.012 local terms energy: -123.479758 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -377.727087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.727087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.794904 (E_RNA) where: Base-Base interactions energy: -253.893 where: short stacking energy: -120.615 Base-Backbone interact. energy: -0.012 local terms energy: -123.889732 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -373.749585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.749585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.090872 (E_RNA) where: Base-Base interactions energy: -253.991 where: short stacking energy: -114.484 Base-Backbone interact. energy: -0.010 local terms energy: -120.089842 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -31.929 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: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -368.811738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.811738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.959073 (E_RNA) where: Base-Base interactions energy: -249.932 where: short stacking energy: -116.028 Base-Backbone interact. energy: -0.006 local terms energy: -119.021235 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -350.495074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.495074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.937467 (E_RNA) where: Base-Base interactions energy: -237.541 where: short stacking energy: -111.026 Base-Backbone interact. energy: -0.909 local terms energy: -112.486721 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -345.952713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.952713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.581426 (E_RNA) where: Base-Base interactions energy: -225.760 where: short stacking energy: -98.766 Base-Backbone interact. energy: -0.615 local terms energy: -120.206492 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -35.203 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: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -343.289580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.289580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.383259 (E_RNA) where: Base-Base interactions energy: -238.340 where: short stacking energy: -104.556 Base-Backbone interact. energy: -0.637 local terms energy: -104.405873 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -31.139 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: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -320.255574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.255574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.526503 (E_RNA) where: Base-Base interactions energy: -225.576 where: short stacking energy: -88.134 Base-Backbone interact. energy: -0.092 local terms energy: -94.858768 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -322.515179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.515179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.618129 (E_RNA) where: Base-Base interactions energy: -223.737 where: short stacking energy: -92.910 Base-Backbone interact. energy: -0.179 local terms energy: -98.702447 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -28.919 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: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -389.843315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.843315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.977533 (E_RNA) where: Base-Base interactions energy: -259.595 where: short stacking energy: -116.704 Base-Backbone interact. energy: -0.501 local terms energy: -129.881015 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -394.976828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.976828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.995836 (E_RNA) where: Base-Base interactions energy: -269.656 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.005 local terms energy: -125.335221 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -381.469979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.469979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.642774 (E_RNA) where: Base-Base interactions energy: -266.858 where: short stacking energy: -119.781 Base-Backbone interact. energy: -0.050 local terms energy: -114.735007 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -370.659641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.659641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.798059 (E_RNA) where: Base-Base interactions energy: -250.194 where: short stacking energy: -109.337 Base-Backbone interact. energy: -0.008 local terms energy: -120.595289 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -358.749314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.749314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.884748 (E_RNA) where: Base-Base interactions energy: -252.899 where: short stacking energy: -103.535 Base-Backbone interact. energy: -0.024 local terms energy: -105.961509 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -358.505590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.505590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.633550 (E_RNA) where: Base-Base interactions energy: -243.051 where: short stacking energy: -105.235 Base-Backbone interact. energy: -0.104 local terms energy: -115.478606 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -32.149 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: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -345.290185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.290185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.552820 (E_RNA) where: Base-Base interactions energy: -233.679 where: short stacking energy: -102.887 Base-Backbone interact. energy: -0.732 local terms energy: -111.140973 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -342.786759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.786759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.938972 (E_RNA) where: Base-Base interactions energy: -231.259 where: short stacking energy: -103.283 Base-Backbone interact. energy: -0.014 local terms energy: -111.665931 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -32.538 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: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -297.578947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.578947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.135873 (E_RNA) where: Base-Base interactions energy: -199.521 where: short stacking energy: -79.498 Base-Backbone interact. energy: -0.781 local terms energy: -100.834061 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -330.629106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.629106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.631967 (E_RNA) where: Base-Base interactions energy: -231.777 where: short stacking energy: -103.868 Base-Backbone interact. energy: -0.071 local terms energy: -98.783556 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -26.060 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: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -387.553941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.553941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.969065 (E_RNA) where: Base-Base interactions energy: -263.111 where: short stacking energy: -116.215 Base-Backbone interact. energy: -1.270 local terms energy: -123.588613 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -383.095109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.095109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.320254 (E_RNA) where: Base-Base interactions energy: -262.937 where: short stacking energy: -108.979 Base-Backbone interact. energy: -0.368 local terms energy: -120.015037 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -381.654421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.654421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.829137 (E_RNA) where: Base-Base interactions energy: -252.877 where: short stacking energy: -111.919 Base-Backbone interact. energy: -0.204 local terms energy: -128.748517 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -37.302 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: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -371.859182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.859182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.000014 (E_RNA) where: Base-Base interactions energy: -251.448 where: short stacking energy: -114.208 Base-Backbone interact. energy: 0.015 local terms energy: -120.566879 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -36.654 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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -352.671392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.671392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.922109 (E_RNA) where: Base-Base interactions energy: -241.517 where: short stacking energy: -109.113 Base-Backbone interact. energy: -0.006 local terms energy: -111.398840 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -31.837 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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -354.946440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.946440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.134062 (E_RNA) where: Base-Base interactions energy: -249.587 where: short stacking energy: -115.924 Base-Backbone interact. energy: 1.354 local terms energy: -106.900312 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -32.314 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: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -344.274085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.274085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.622493 (E_RNA) where: Base-Base interactions energy: -236.459 where: short stacking energy: -105.926 Base-Backbone interact. energy: -0.054 local terms energy: -108.108862 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -336.847238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.847238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.006192 (E_RNA) where: Base-Base interactions energy: -221.940 where: short stacking energy: -96.074 Base-Backbone interact. energy: -0.520 local terms energy: -114.547090 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -337.521119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.521119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.939526 (E_RNA) where: Base-Base interactions energy: -235.113 where: short stacking energy: -98.948 Base-Backbone interact. energy: -0.156 local terms energy: -102.670140 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -313.720863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.720863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.666144 (E_RNA) where: Base-Base interactions energy: -207.178 where: short stacking energy: -94.880 Base-Backbone interact. energy: -0.088 local terms energy: -107.400799 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -393.345346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.345346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.714391 (E_RNA) where: Base-Base interactions energy: -276.917 where: short stacking energy: -117.742 Base-Backbone interact. energy: -0.718 local terms energy: -116.078622 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -35.485 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -389.454302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.454302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.695060 (E_RNA) where: Base-Base interactions energy: -262.949 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.026 local terms energy: -126.720875 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -38.133 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: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -374.034358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.034358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.513993 (E_RNA) where: Base-Base interactions energy: -256.576 where: short stacking energy: -116.120 Base-Backbone interact. energy: -2.411 local terms energy: -115.527001 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -368.509357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.509357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.774605 (E_RNA) where: Base-Base interactions energy: -260.320 where: short stacking energy: -115.612 Base-Backbone interact. energy: -0.041 local terms energy: -108.413280 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -32.911 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -354.036828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.036828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.664249 (E_RNA) where: Base-Base interactions energy: -244.841 where: short stacking energy: -109.736 Base-Backbone interact. energy: 0.838 local terms energy: -110.660954 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -356.482523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.482523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.915500 (E_RNA) where: Base-Base interactions energy: -240.926 where: short stacking energy: -105.269 Base-Backbone interact. energy: -0.004 local terms energy: -115.985326 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -344.632716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.632716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.715273 (E_RNA) where: Base-Base interactions energy: -233.771 where: short stacking energy: -104.392 Base-Backbone interact. energy: -0.838 local terms energy: -110.105913 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -340.486072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.486072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.069017 (E_RNA) where: Base-Base interactions energy: -227.870 where: short stacking energy: -98.366 Base-Backbone interact. energy: -0.056 local terms energy: -113.143113 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -313.836554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.836554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.888651 (E_RNA) where: Base-Base interactions energy: -210.369 where: short stacking energy: -85.769 Base-Backbone interact. energy: -0.157 local terms energy: -103.362814 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -323.765869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.765869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.982492 (E_RNA) where: Base-Base interactions energy: -228.545 where: short stacking energy: -97.554 Base-Backbone interact. energy: 1.001 local terms energy: -96.439076 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -28.088 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: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -393.794009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.794009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.890989 (E_RNA) where: Base-Base interactions energy: -270.127 where: short stacking energy: -115.201 Base-Backbone interact. energy: -0.552 local terms energy: -123.212035 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -390.014080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.014080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.542600 (E_RNA) where: Base-Base interactions energy: -262.431 where: short stacking energy: -114.824 Base-Backbone interact. energy: -0.001 local terms energy: -128.110484 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -34.438 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: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -380.250153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.250153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.368741 (E_RNA) where: Base-Base interactions energy: -262.784 where: short stacking energy: -112.793 Base-Backbone interact. energy: -1.024 local terms energy: -116.560789 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -366.585590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.585590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.718514 (E_RNA) where: Base-Base interactions energy: -255.129 where: short stacking energy: -114.726 Base-Backbone interact. energy: -0.061 local terms energy: -111.529183 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -366.432769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.432769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.895060 (E_RNA) where: Base-Base interactions energy: -244.803 where: short stacking energy: -111.286 Base-Backbone interact. energy: -0.021 local terms energy: -122.070780 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -353.015268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.015268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.035101 (E_RNA) where: Base-Base interactions energy: -248.114 where: short stacking energy: -101.034 Base-Backbone interact. energy: 0.802 local terms energy: -105.722538 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -30.624 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: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -348.623285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.623285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.656908 (E_RNA) where: Base-Base interactions energy: -243.536 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.282 local terms energy: -104.839201 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -28.907 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: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -344.699437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.699437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.398702 (E_RNA) where: Base-Base interactions energy: -239.185 where: short stacking energy: -107.342 Base-Backbone interact. energy: -0.992 local terms energy: -105.221749 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -28.650 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: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -341.102697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.102697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.748319 (E_RNA) where: Base-Base interactions energy: -234.954 where: short stacking energy: -105.531 Base-Backbone interact. energy: -0.631 local terms energy: -106.163141 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -323.416945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.416945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.756373 (E_RNA) where: Base-Base interactions energy: -211.578 where: short stacking energy: -95.945 Base-Backbone interact. energy: 1.723 local terms energy: -113.902079 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -31.583 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -391.584183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.584183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.867748 (E_RNA) where: Base-Base interactions energy: -259.811 where: short stacking energy: -122.837 Base-Backbone interact. energy: -0.046 local terms energy: -132.010761 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -386.014942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.014942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.125077 (E_RNA) where: Base-Base interactions energy: -266.172 where: short stacking energy: -117.582 Base-Backbone interact. energy: -0.013 local terms energy: -119.940528 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -372.861993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.861993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.109007 (E_RNA) where: Base-Base interactions energy: -254.052 where: short stacking energy: -111.777 Base-Backbone interact. energy: -0.312 local terms energy: -118.745042 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -33.305 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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -373.570367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.570367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.662233 (E_RNA) where: Base-Base interactions energy: -264.360 where: short stacking energy: -117.133 Base-Backbone interact. energy: -0.121 local terms energy: -109.181528 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -33.672 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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -364.862668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.862668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.169479 (E_RNA) where: Base-Base interactions energy: -249.949 where: short stacking energy: -111.918 Base-Backbone interact. energy: -0.105 local terms energy: -115.115834 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -31.611 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: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -366.191889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.191889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.536655 (E_RNA) where: Base-Base interactions energy: -254.178 where: short stacking energy: -114.504 Base-Backbone interact. energy: -0.500 local terms energy: -111.858885 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -351.184054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.184054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.429470 (E_RNA) where: Base-Base interactions energy: -239.887 where: short stacking energy: -106.430 Base-Backbone interact. energy: -0.597 local terms energy: -110.946079 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -32.636 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: 140 Temperature: 1.250000 Total energy: -345.699086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.699086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.829992 (E_RNA) where: Base-Base interactions energy: -227.903 where: short stacking energy: -94.690 Base-Backbone interact. energy: -0.369 local terms energy: -117.557784 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -343.784232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.784232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.900391 (E_RNA) where: Base-Base interactions energy: -236.268 where: short stacking energy: -101.893 Base-Backbone interact. energy: 0.055 local terms energy: -107.687213 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -29.676 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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -319.286686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.286686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.468158 (E_RNA) where: Base-Base interactions energy: -223.644 where: short stacking energy: -101.582 Base-Backbone interact. energy: -0.620 local terms energy: -95.205054 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -34.083 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: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -393.814207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.814207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.856329 (E_RNA) where: Base-Base interactions energy: -266.977 where: short stacking energy: -106.124 Base-Backbone interact. energy: -0.589 local terms energy: -126.289562 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -36.263 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: 141 Temperature: 0.950000 Total energy: -386.421990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.421990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.849933 (E_RNA) where: Base-Base interactions energy: -267.213 where: short stacking energy: -115.317 Base-Backbone interact. energy: -0.355 local terms energy: -119.282819 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -36.575 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: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -378.496975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.496975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.805265 (E_RNA) where: Base-Base interactions energy: -259.659 where: short stacking energy: -116.414 Base-Backbone interact. energy: -1.363 local terms energy: -117.783077 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -368.500311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.500311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.707308 (E_RNA) where: Base-Base interactions energy: -245.765 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.001 local terms energy: -122.941646 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -33.290 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: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -362.534682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.534682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.982942 (E_RNA) where: Base-Base interactions energy: -243.165 where: short stacking energy: -107.099 Base-Backbone interact. energy: -0.054 local terms energy: -119.763766 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -33.904 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: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -353.437068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.437068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.612326 (E_RNA) where: Base-Base interactions energy: -243.384 where: short stacking energy: -106.445 Base-Backbone interact. energy: -0.006 local terms energy: -110.222241 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -354.081170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.081170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.173717 (E_RNA) where: Base-Base interactions energy: -249.477 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.479 local terms energy: -104.217831 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -32.860 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -328.050550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.050550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.384684 (E_RNA) where: Base-Base interactions energy: -221.941 where: short stacking energy: -95.507 Base-Backbone interact. energy: -0.254 local terms energy: -106.189303 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -31.352 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: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -315.003443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.003443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.523112 (E_RNA) where: Base-Base interactions energy: -214.176 where: short stacking energy: -97.169 Base-Backbone interact. energy: 1.508 local terms energy: -104.855805 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -338.413666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.413666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.872846 (E_RNA) where: Base-Base interactions energy: -244.353 where: short stacking energy: -109.493 Base-Backbone interact. energy: -0.320 local terms energy: -94.199327 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -393.614387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.614387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.976942 (E_RNA) where: Base-Base interactions energy: -260.407 where: short stacking energy: -118.207 Base-Backbone interact. energy: -0.016 local terms energy: -133.553908 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -384.710153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.710153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.859651 (E_RNA) where: Base-Base interactions energy: -268.416 where: short stacking energy: -123.717 Base-Backbone interact. energy: -0.003 local terms energy: -116.440957 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -381.205814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.205814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.341425 (E_RNA) where: Base-Base interactions energy: -247.543 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.836 local terms energy: -132.962202 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -367.234916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.234916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.327106 (E_RNA) where: Base-Base interactions energy: -253.419 where: short stacking energy: -108.782 Base-Backbone interact. energy: -0.007 local terms energy: -113.900616 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -28.334 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: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -365.958194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.958194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.074999 (E_RNA) where: Base-Base interactions energy: -248.553 where: short stacking energy: -114.851 Base-Backbone interact. energy: -0.494 local terms energy: -117.027688 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -34.798 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: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -365.531185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.531185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.867733 (E_RNA) where: Base-Base interactions energy: -252.567 where: short stacking energy: -112.908 Base-Backbone interact. energy: -0.001 local terms energy: -113.300216 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -335.895702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.895702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.202845 (E_RNA) where: Base-Base interactions energy: -237.511 where: short stacking energy: -95.087 Base-Backbone interact. energy: -0.868 local terms energy: -97.824014 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -28.703 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: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -343.446690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.446690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.921383 (E_RNA) where: Base-Base interactions energy: -236.136 where: short stacking energy: -106.776 Base-Backbone interact. energy: -0.883 local terms energy: -106.902177 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -339.011233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.011233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.147107 (E_RNA) where: Base-Base interactions energy: -231.082 where: short stacking energy: -99.711 Base-Backbone interact. energy: 0.033 local terms energy: -108.098445 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -322.910915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.910915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.080051 (E_RNA) where: Base-Base interactions energy: -213.762 where: short stacking energy: -99.778 Base-Backbone interact. energy: -0.112 local terms energy: -110.206326 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -379.553364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.553364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.841201 (E_RNA) where: Base-Base interactions energy: -257.151 where: short stacking energy: -113.953 Base-Backbone interact. energy: -0.293 local terms energy: -122.398045 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -389.418532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.418532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.530335 (E_RNA) where: Base-Base interactions energy: -270.941 where: short stacking energy: -122.926 Base-Backbone interact. energy: -0.031 local terms energy: -118.558721 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -377.349483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.349483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.491899 (E_RNA) where: Base-Base interactions energy: -254.760 where: short stacking energy: -115.402 Base-Backbone interact. energy: -0.001 local terms energy: -122.731127 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -369.261514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.261514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.418281 (E_RNA) where: Base-Base interactions energy: -253.051 where: short stacking energy: -112.802 Base-Backbone interact. energy: 0.745 local terms energy: -117.111554 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -35.985 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: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -366.330745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.330745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.516571 (E_RNA) where: Base-Base interactions energy: -244.767 where: short stacking energy: -107.961 Base-Backbone interact. energy: -0.520 local terms energy: -121.229030 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -353.189961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.189961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.755635 (E_RNA) where: Base-Base interactions energy: -240.775 where: short stacking energy: -107.371 Base-Backbone interact. energy: -0.047 local terms energy: -112.933672 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -347.365327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.365327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.412976 (E_RNA) where: Base-Base interactions energy: -244.046 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.045 local terms energy: -103.322187 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -34.222 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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -334.211821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.211821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.778537 (E_RNA) where: Base-Base interactions energy: -224.810 where: short stacking energy: -87.430 Base-Backbone interact. energy: -0.061 local terms energy: -109.906982 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -346.887585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.887585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.369536 (E_RNA) where: Base-Base interactions energy: -232.094 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.680 local terms energy: -114.595800 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -309.101706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.101706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.796420 (E_RNA) where: Base-Base interactions energy: -207.362 where: short stacking energy: -94.823 Base-Backbone interact. energy: -0.399 local terms energy: -102.034633 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -26.451 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -387.909949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.909949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.068061 (E_RNA) where: Base-Base interactions energy: -271.085 where: short stacking energy: -122.627 Base-Backbone interact. energy: -0.079 local terms energy: -116.904112 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -34.920 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: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -384.033224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.033224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.171400 (E_RNA) where: Base-Base interactions energy: -261.160 where: short stacking energy: -117.208 Base-Backbone interact. energy: -1.778 local terms energy: -121.233419 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -37.459 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: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -377.390234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.390234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.707944 (E_RNA) where: Base-Base interactions energy: -250.248 where: short stacking energy: -104.533 Base-Backbone interact. energy: -0.644 local terms energy: -126.815213 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -34.145 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: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -370.755456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.755456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.884425 (E_RNA) where: Base-Base interactions energy: -254.333 where: short stacking energy: -115.504 Base-Backbone interact. energy: -0.000 local terms energy: -116.550496 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -33.165 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: 144 Temperature: 1.100000 Total energy: -362.899855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.899855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.969745 (E_RNA) where: Base-Base interactions energy: -244.006 where: short stacking energy: -108.299 Base-Backbone interact. energy: -0.667 local terms energy: -118.296805 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -361.356966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.356966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.555256 (E_RNA) where: Base-Base interactions energy: -248.259 where: short stacking energy: -110.316 Base-Backbone interact. energy: -0.082 local terms energy: -113.214359 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -351.152230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.152230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.239916 (E_RNA) where: Base-Base interactions energy: -234.680 where: short stacking energy: -107.744 Base-Backbone interact. energy: -0.038 local terms energy: -116.522232 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -34.868 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: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -335.242514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.242514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.762631 (E_RNA) where: Base-Base interactions energy: -218.097 where: short stacking energy: -91.897 Base-Backbone interact. energy: -0.811 local terms energy: -116.854392 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -330.138688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.138688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.617304 (E_RNA) where: Base-Base interactions energy: -218.918 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.652 local terms energy: -111.046879 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -35.037 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: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -339.856589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.856589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.020827 (E_RNA) where: Base-Base interactions energy: -232.413 where: short stacking energy: -96.912 Base-Backbone interact. energy: -0.799 local terms energy: -106.808129 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -32.852 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: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -387.236203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.236203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.624031 (E_RNA) where: Base-Base interactions energy: -261.604 where: short stacking energy: -116.831 Base-Backbone interact. energy: -0.407 local terms energy: -125.613337 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -35.544 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: 145 Temperature: 0.950000 Total energy: -392.930788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.930788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.086700 (E_RNA) where: Base-Base interactions energy: -265.731 where: short stacking energy: -118.270 Base-Backbone interact. energy: -0.619 local terms energy: -126.737244 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -37.940 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: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -385.218590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.218590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.430639 (E_RNA) where: Base-Base interactions energy: -259.776 where: short stacking energy: -111.431 Base-Backbone interact. energy: -1.196 local terms energy: -124.459251 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -37.063 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: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -371.185983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.185983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.689449 (E_RNA) where: Base-Base interactions energy: -250.639 where: short stacking energy: -111.579 Base-Backbone interact. energy: -0.072 local terms energy: -120.979304 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -33.683 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: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -362.729674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.729674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.977746 (E_RNA) where: Base-Base interactions energy: -241.890 where: short stacking energy: -112.970 Base-Backbone interact. energy: -0.008 local terms energy: -121.080284 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -37.083 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: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -359.480138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.480138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.661186 (E_RNA) where: Base-Base interactions energy: -247.929 where: short stacking energy: -107.345 Base-Backbone interact. energy: -0.174 local terms energy: -111.557778 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -348.238327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.238327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.298860 (E_RNA) where: Base-Base interactions energy: -250.601 where: short stacking energy: -116.085 Base-Backbone interact. energy: -0.609 local terms energy: -97.088698 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -341.937327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.937327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.364577 (E_RNA) where: Base-Base interactions energy: -236.354 where: short stacking energy: -103.374 Base-Backbone interact. energy: -0.281 local terms energy: -105.729487 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -30.007 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: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -337.087264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.087264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.467774 (E_RNA) where: Base-Base interactions energy: -229.382 where: short stacking energy: -102.869 Base-Backbone interact. energy: -0.076 local terms energy: -108.009752 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -348.984316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.984316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.223598 (E_RNA) where: Base-Base interactions energy: -241.264 where: short stacking energy: -103.619 Base-Backbone interact. energy: -0.501 local terms energy: -107.457922 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -33.470 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: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -389.439424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.439424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.540791 (E_RNA) where: Base-Base interactions energy: -268.564 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.523 local terms energy: -120.453944 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -386.675377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.675377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.722985 (E_RNA) where: Base-Base interactions energy: -263.671 where: short stacking energy: -118.775 Base-Backbone interact. energy: -0.372 local terms energy: -122.679587 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -34.709 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: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -384.894349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.894349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.902111 (E_RNA) where: Base-Base interactions energy: -263.867 where: short stacking energy: -110.704 Base-Backbone interact. energy: 0.810 local terms energy: -121.844700 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -368.590175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.590175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.689632 (E_RNA) where: Base-Base interactions energy: -253.267 where: short stacking energy: -114.350 Base-Backbone interact. energy: -0.269 local terms energy: -115.153365 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -30.825 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: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -361.743305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.743305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.820608 (E_RNA) where: Base-Base interactions energy: -256.310 where: short stacking energy: -105.902 Base-Backbone interact. energy: -0.003 local terms energy: -105.508254 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -342.718613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.718613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.176038 (E_RNA) where: Base-Base interactions energy: -239.920 where: short stacking energy: -105.332 Base-Backbone interact. energy: -0.595 local terms energy: -102.661397 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -349.917311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.917311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.272206 (E_RNA) where: Base-Base interactions energy: -231.899 where: short stacking energy: -104.908 Base-Backbone interact. energy: -0.666 local terms energy: -117.707967 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -338.200437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.200437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.970576 (E_RNA) where: Base-Base interactions energy: -225.585 where: short stacking energy: -97.304 Base-Backbone interact. energy: -0.248 local terms energy: -113.137866 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -33.331 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -326.186092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.186092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.466889 (E_RNA) where: Base-Base interactions energy: -226.924 where: short stacking energy: -98.411 Base-Backbone interact. energy: -0.079 local terms energy: -99.463637 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -27.375 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: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -315.828156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.828156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.053455 (E_RNA) where: Base-Base interactions energy: -214.235 where: short stacking energy: -93.558 Base-Backbone interact. energy: -0.026 local terms energy: -101.792856 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -28.970 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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -397.389577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.389577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.408935 (E_RNA) where: Base-Base interactions energy: -264.572 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.614 local terms energy: -132.222440 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -391.301332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.301332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.365638 (E_RNA) where: Base-Base interactions energy: -270.424 where: short stacking energy: -120.326 Base-Backbone interact. energy: -0.002 local terms energy: -120.939968 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -379.957079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.957079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.091165 (E_RNA) where: Base-Base interactions energy: -255.586 where: short stacking energy: -114.810 Base-Backbone interact. energy: -0.003 local terms energy: -124.502165 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -367.276151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.276151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.949186 (E_RNA) where: Base-Base interactions energy: -249.679 where: short stacking energy: -118.186 Base-Backbone interact. energy: -0.057 local terms energy: -118.212680 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -37.535 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: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -364.534513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.534513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.838684 (E_RNA) where: Base-Base interactions energy: -246.207 where: short stacking energy: -108.978 Base-Backbone interact. energy: -0.002 local terms energy: -118.629481 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -35.901 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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -353.108586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.108586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.613848 (E_RNA) where: Base-Base interactions energy: -247.048 where: short stacking energy: -96.491 Base-Backbone interact. energy: -0.023 local terms energy: -106.542965 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -351.049665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.049665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.348912 (E_RNA) where: Base-Base interactions energy: -231.304 where: short stacking energy: -106.056 Base-Backbone interact. energy: -0.862 local terms energy: -119.183110 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -35.529 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -326.563350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.563350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.707682 (E_RNA) where: Base-Base interactions energy: -221.430 where: short stacking energy: -97.639 Base-Backbone interact. energy: -0.044 local terms energy: -105.233387 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -27.211 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: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -329.450020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.450020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.066332 (E_RNA) where: Base-Base interactions energy: -219.263 where: short stacking energy: -89.266 Base-Backbone interact. energy: -0.121 local terms energy: -110.682189 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -317.280094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.280094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.645849 (E_RNA) where: Base-Base interactions energy: -219.212 where: short stacking energy: -96.045 Base-Backbone interact. energy: -0.673 local terms energy: -97.761015 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -401.041402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.041402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.082346 (E_RNA) where: Base-Base interactions energy: -272.291 where: short stacking energy: -128.317 Base-Backbone interact. energy: -0.199 local terms energy: -128.592437 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -38.230 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: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -387.477438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.477438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.634718 (E_RNA) where: Base-Base interactions energy: -261.253 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.028 local terms energy: -126.353091 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -386.600412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.600412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.717452 (E_RNA) where: Base-Base interactions energy: -263.668 where: short stacking energy: -117.025 Base-Backbone interact. energy: -2.398 local terms energy: -120.651503 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -374.557378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.557378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.717909 (E_RNA) where: Base-Base interactions energy: -252.893 where: short stacking energy: -113.944 Base-Backbone interact. energy: -0.041 local terms energy: -121.783977 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -36.301 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: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -367.363398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.363398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.743778 (E_RNA) where: Base-Base interactions energy: -249.360 where: short stacking energy: -111.360 Base-Backbone interact. energy: -0.484 local terms energy: -117.899081 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -332.689478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.689478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.769494 (E_RNA) where: Base-Base interactions energy: -226.558 where: short stacking energy: -93.048 Base-Backbone interact. energy: -0.700 local terms energy: -105.510700 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -356.623363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.623363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.684209 (E_RNA) where: Base-Base interactions energy: -244.282 where: short stacking energy: -102.031 Base-Backbone interact. energy: 0.371 local terms energy: -112.773790 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -349.200985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.200985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.289684 (E_RNA) where: Base-Base interactions energy: -242.961 where: short stacking energy: -103.513 Base-Backbone interact. energy: -0.091 local terms energy: -106.237453 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -32.632 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: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -350.074210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.074210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.354410 (E_RNA) where: Base-Base interactions energy: -236.387 where: short stacking energy: -100.046 Base-Backbone interact. energy: -0.294 local terms energy: -113.673364 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -331.661233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.661233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.852623 (E_RNA) where: Base-Base interactions energy: -235.833 where: short stacking energy: -90.934 Base-Backbone interact. energy: -0.118 local terms energy: -95.901979 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -385.893081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.893081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.959331 (E_RNA) where: Base-Base interactions energy: -264.902 where: short stacking energy: -111.178 Base-Backbone interact. energy: -0.118 local terms energy: -120.939334 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -380.996947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.996947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.160814 (E_RNA) where: Base-Base interactions energy: -257.939 where: short stacking energy: -116.938 Base-Backbone interact. energy: -0.604 local terms energy: -122.618418 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -382.100726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.100726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.325378 (E_RNA) where: Base-Base interactions energy: -264.746 where: short stacking energy: -117.713 Base-Backbone interact. energy: -0.496 local terms energy: -117.082750 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -35.433 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -373.803908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.803908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.294306 (E_RNA) where: Base-Base interactions energy: -249.621 where: short stacking energy: -108.800 Base-Backbone interact. energy: -0.292 local terms energy: -124.381013 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -367.933883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.933883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.986681 (E_RNA) where: Base-Base interactions energy: -251.146 where: short stacking energy: -112.155 Base-Backbone interact. energy: -0.789 local terms energy: -116.051793 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -363.744860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.744860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.019001 (E_RNA) where: Base-Base interactions energy: -244.043 where: short stacking energy: -111.977 Base-Backbone interact. energy: -0.003 local terms energy: -119.972977 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -37.923 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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -338.830196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.830196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.275453 (E_RNA) where: Base-Base interactions energy: -231.262 where: short stacking energy: -98.628 Base-Backbone interact. energy: 0.128 local terms energy: -108.141302 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -339.551683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.551683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.738781 (E_RNA) where: Base-Base interactions energy: -241.152 where: short stacking energy: -110.752 Base-Backbone interact. energy: -0.050 local terms energy: -98.536904 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -336.671351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.671351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.952307 (E_RNA) where: Base-Base interactions energy: -233.831 where: short stacking energy: -97.604 Base-Backbone interact. energy: -0.491 local terms energy: -102.630993 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -30.020 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: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -317.839737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.839737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.985856 (E_RNA) where: Base-Base interactions energy: -214.865 where: short stacking energy: -88.379 Base-Backbone interact. energy: -0.505 local terms energy: -102.616037 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -390.823896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.823896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.954811 (E_RNA) where: Base-Base interactions energy: -267.731 where: short stacking energy: -119.561 Base-Backbone interact. energy: -0.129 local terms energy: -123.094718 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -394.917345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.917345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.978606 (E_RNA) where: Base-Base interactions energy: -265.991 where: short stacking energy: -118.025 Base-Backbone interact. energy: -0.216 local terms energy: -128.771918 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -387.096453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.096453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.253413 (E_RNA) where: Base-Base interactions energy: -260.285 where: short stacking energy: -116.466 Base-Backbone interact. energy: -0.451 local terms energy: -126.517708 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -373.704048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.704048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.749349 (E_RNA) where: Base-Base interactions energy: -251.299 where: short stacking energy: -108.245 Base-Backbone interact. energy: -0.260 local terms energy: -122.190807 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -373.341216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.341216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.662665 (E_RNA) where: Base-Base interactions energy: -255.903 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.330 local terms energy: -117.429282 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -34.227 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -365.431794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.431794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.581998 (E_RNA) where: Base-Base interactions energy: -249.190 where: short stacking energy: -111.065 Base-Backbone interact. energy: -1.059 local terms energy: -115.332426 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -356.686194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.686194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.932523 (E_RNA) where: Base-Base interactions energy: -243.350 where: short stacking energy: -107.087 Base-Backbone interact. energy: -0.008 local terms energy: -113.574547 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -33.692 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: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -341.978193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.978193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.054197 (E_RNA) where: Base-Base interactions energy: -242.107 where: short stacking energy: -92.693 Base-Backbone interact. energy: 0.446 local terms energy: -100.393144 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -27.288 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: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -320.723101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.723101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.353938 (E_RNA) where: Base-Base interactions energy: -217.508 where: short stacking energy: -94.443 Base-Backbone interact. energy: -0.576 local terms energy: -103.269737 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -28.989 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: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -328.596445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.596445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.828030 (E_RNA) where: Base-Base interactions energy: -235.118 where: short stacking energy: -102.512 Base-Backbone interact. energy: 4.060 local terms energy: -97.770433 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -6.068 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -32.750 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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -397.072933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.072933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.152779 (E_RNA) where: Base-Base interactions energy: -271.394 where: short stacking energy: -123.004 Base-Backbone interact. energy: -0.084 local terms energy: -125.674903 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -36.172 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: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -384.405682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.405682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.497152 (E_RNA) where: Base-Base interactions energy: -266.869 where: short stacking energy: -120.072 Base-Backbone interact. energy: -1.745 local terms energy: -115.882809 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -383.135844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.135844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.235234 (E_RNA) where: Base-Base interactions energy: -264.386 where: short stacking energy: -119.563 Base-Backbone interact. energy: -1.206 local terms energy: -117.642958 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -38.730 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: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -365.010457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.010457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.251818 (E_RNA) where: Base-Base interactions energy: -247.176 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.064 local terms energy: -118.011727 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -32.435 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: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -369.757364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.757364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.917869 (E_RNA) where: Base-Base interactions energy: -247.743 where: short stacking energy: -115.174 Base-Backbone interact. energy: -0.797 local terms energy: -121.377515 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -354.617311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.617311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.663669 (E_RNA) where: Base-Base interactions energy: -247.197 where: short stacking energy: -110.438 Base-Backbone interact. energy: -0.135 local terms energy: -107.331048 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -31.167 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: 151 Temperature: 1.200000 Total energy: -343.879662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.879662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.256704 (E_RNA) where: Base-Base interactions energy: -233.198 where: short stacking energy: -100.818 Base-Backbone interact. energy: -0.475 local terms energy: -110.584240 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -342.154175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.154175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.608657 (E_RNA) where: Base-Base interactions energy: -234.806 where: short stacking energy: -103.601 Base-Backbone interact. energy: -0.141 local terms energy: -107.661043 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -331.726967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.726967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.365220 (E_RNA) where: Base-Base interactions energy: -223.655 where: short stacking energy: -96.078 Base-Backbone interact. energy: -0.274 local terms energy: -108.435763 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -29.881 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: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -322.926518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.926518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.372670 (E_RNA) where: Base-Base interactions energy: -232.776 where: short stacking energy: -98.617 Base-Backbone interact. energy: 2.226 local terms energy: -92.822866 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -29.258 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: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -410.444094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.444094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.594452 (E_RNA) where: Base-Base interactions energy: -278.792 where: short stacking energy: -124.865 Base-Backbone interact. energy: -0.565 local terms energy: -131.237748 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -388.812863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.812863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.894527 (E_RNA) where: Base-Base interactions energy: -265.373 where: short stacking energy: -115.270 Base-Backbone interact. energy: -0.042 local terms energy: -123.479364 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -376.096314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.096314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.195713 (E_RNA) where: Base-Base interactions energy: -256.758 where: short stacking energy: -114.098 Base-Backbone interact. energy: -0.041 local terms energy: -119.395987 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -33.667 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: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -368.065856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.065856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.082649 (E_RNA) where: Base-Base interactions energy: -258.001 where: short stacking energy: -112.350 Base-Backbone interact. energy: -0.002 local terms energy: -111.079645 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -368.302533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.302533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.400832 (E_RNA) where: Base-Base interactions energy: -244.465 where: short stacking energy: -108.002 Base-Backbone interact. energy: -0.728 local terms energy: -123.207467 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -357.446371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.446371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.733901 (E_RNA) where: Base-Base interactions energy: -244.904 where: short stacking energy: -113.987 Base-Backbone interact. energy: 0.252 local terms energy: -113.082374 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -32.569 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: 152 Temperature: 1.200000 Total energy: -346.113473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.113473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.314332 (E_RNA) where: Base-Base interactions energy: -234.130 where: short stacking energy: -102.109 Base-Backbone interact. energy: -0.060 local terms energy: -112.124576 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -332.491218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.491218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.712308 (E_RNA) where: Base-Base interactions energy: -230.950 where: short stacking energy: -107.398 Base-Backbone interact. energy: -0.016 local terms energy: -101.746172 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -331.515025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.515025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.666986 (E_RNA) where: Base-Base interactions energy: -223.166 where: short stacking energy: -94.335 Base-Backbone interact. energy: -0.157 local terms energy: -108.344548 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -315.311606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.311606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.203498 (E_RNA) where: Base-Base interactions energy: -209.856 where: short stacking energy: -90.002 Base-Backbone interact. energy: -0.286 local terms energy: -106.061630 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -379.450490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.450490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.570378 (E_RNA) where: Base-Base interactions energy: -253.759 where: short stacking energy: -110.932 Base-Backbone interact. energy: -0.038 local terms energy: -125.773387 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -32.466 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: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -391.186365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.186365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.253897 (E_RNA) where: Base-Base interactions energy: -263.025 where: short stacking energy: -120.846 Base-Backbone interact. energy: -0.338 local terms energy: -127.891401 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -370.219765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.219765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.650277 (E_RNA) where: Base-Base interactions energy: -252.191 where: short stacking energy: -114.355 Base-Backbone interact. energy: -0.370 local terms energy: -118.089192 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -36.685 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: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -363.613969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.613969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.007644 (E_RNA) where: Base-Base interactions energy: -246.237 where: short stacking energy: -107.521 Base-Backbone interact. energy: -0.181 local terms energy: -117.590028 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -33.605 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: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -359.534768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.534768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.602419 (E_RNA) where: Base-Base interactions energy: -239.895 where: short stacking energy: -107.813 Base-Backbone interact. energy: -0.638 local terms energy: -119.069394 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -346.366750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.366750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.428577 (E_RNA) where: Base-Base interactions energy: -237.936 where: short stacking energy: -91.761 Base-Backbone interact. energy: -0.342 local terms energy: -108.150148 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -29.402 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: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -354.999758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.999758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.148155 (E_RNA) where: Base-Base interactions energy: -237.309 where: short stacking energy: -102.863 Base-Backbone interact. energy: -0.327 local terms energy: -117.512076 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -347.278502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.278502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.736159 (E_RNA) where: Base-Base interactions energy: -231.992 where: short stacking energy: -103.981 Base-Backbone interact. energy: -0.007 local terms energy: -115.736984 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -33.075 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: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -338.211233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.211233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.693145 (E_RNA) where: Base-Base interactions energy: -235.468 where: short stacking energy: -102.315 Base-Backbone interact. energy: -0.554 local terms energy: -102.670371 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -323.916882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.916882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.518649 (E_RNA) where: Base-Base interactions energy: -217.032 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.846 local terms energy: -106.640719 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -31.163 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: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -388.879458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.879458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.123170 (E_RNA) where: Base-Base interactions energy: -263.305 where: short stacking energy: -111.316 Base-Backbone interact. energy: -0.306 local terms energy: -125.511360 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -34.216 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: 154 Temperature: 0.950000 Total energy: -392.108952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.108952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.121964 (E_RNA) where: Base-Base interactions energy: -261.698 where: short stacking energy: -113.604 Base-Backbone interact. energy: -0.128 local terms energy: -130.295671 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -379.402723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.402723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.805516 (E_RNA) where: Base-Base interactions energy: -270.675 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.113 local terms energy: -109.017240 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -363.394246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.394246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.772784 (E_RNA) where: Base-Base interactions energy: -243.712 where: short stacking energy: -107.596 Base-Backbone interact. energy: -0.026 local terms energy: -120.035067 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -367.459691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.459691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.710189 (E_RNA) where: Base-Base interactions energy: -248.884 where: short stacking energy: -109.581 Base-Backbone interact. energy: -0.044 local terms energy: -118.782388 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -36.439 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: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -374.852523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.852523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.996723 (E_RNA) where: Base-Base interactions energy: -256.589 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.005 local terms energy: -118.403338 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -35.062 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: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -348.971049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.971049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.168785 (E_RNA) where: Base-Base interactions energy: -238.436 where: short stacking energy: -107.928 Base-Backbone interact. energy: -0.036 local terms energy: -110.696887 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -343.072142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.072142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.281177 (E_RNA) where: Base-Base interactions energy: -239.052 where: short stacking energy: -97.453 Base-Backbone interact. energy: -0.355 local terms energy: -103.874114 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -336.299670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.299670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.522638 (E_RNA) where: Base-Base interactions energy: -225.340 where: short stacking energy: -108.338 Base-Backbone interact. energy: 1.024 local terms energy: -112.207248 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -334.207033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.207033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.382041 (E_RNA) where: Base-Base interactions energy: -227.774 where: short stacking energy: -93.709 Base-Backbone interact. energy: -0.155 local terms energy: -106.452911 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -25.854 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: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -403.291960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.291960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.426387 (E_RNA) where: Base-Base interactions energy: -272.445 where: short stacking energy: -127.213 Base-Backbone interact. energy: -0.299 local terms energy: -130.681915 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -383.749907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.749907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.912219 (E_RNA) where: Base-Base interactions energy: -259.695 where: short stacking energy: -115.056 Base-Backbone interact. energy: -0.618 local terms energy: -123.599851 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -372.876098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.876098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.281969 (E_RNA) where: Base-Base interactions energy: -257.904 where: short stacking energy: -101.185 Base-Backbone interact. energy: -0.675 local terms energy: -114.702928 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -32.070 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: 155 Temperature: 1.050000 Total energy: -371.100851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.100851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.433922 (E_RNA) where: Base-Base interactions energy: -250.014 where: short stacking energy: -109.774 Base-Backbone interact. energy: -0.661 local terms energy: -120.758400 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -36.201 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: 155 Temperature: 1.100000 Total energy: -366.019351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.019351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.051597 (E_RNA) where: Base-Base interactions energy: -247.322 where: short stacking energy: -108.779 Base-Backbone interact. energy: -1.038 local terms energy: -117.692277 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -33.215 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -352.937363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.937363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.030809 (E_RNA) where: Base-Base interactions energy: -236.033 where: short stacking energy: -99.474 Base-Backbone interact. energy: -0.355 local terms energy: -116.642561 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -19.290 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: 155 Temperature: 1.200000 Total energy: -352.047907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.047907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.191359 (E_RNA) where: Base-Base interactions energy: -243.630 where: short stacking energy: -106.705 Base-Backbone interact. energy: -0.084 local terms energy: -108.477660 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -333.551191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.551191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.852640 (E_RNA) where: Base-Base interactions energy: -227.312 where: short stacking energy: -95.600 Base-Backbone interact. energy: -0.560 local terms energy: -105.981159 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -329.193731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.193731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.743929 (E_RNA) where: Base-Base interactions energy: -219.002 where: short stacking energy: -100.526 Base-Backbone interact. energy: -0.111 local terms energy: -110.630228 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -332.843789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.843789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.125708 (E_RNA) where: Base-Base interactions energy: -231.647 where: short stacking energy: -102.861 Base-Backbone interact. energy: -0.616 local terms energy: -100.862511 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -31.331 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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -384.403014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.403014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.544571 (E_RNA) where: Base-Base interactions energy: -264.178 where: short stacking energy: -121.896 Base-Backbone interact. energy: -0.091 local terms energy: -120.276019 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -387.192008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.192008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.490164 (E_RNA) where: Base-Base interactions energy: -260.100 where: short stacking energy: -122.251 Base-Backbone interact. energy: -0.023 local terms energy: -127.367213 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -33.880 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: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -375.913164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.913164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.279299 (E_RNA) where: Base-Base interactions energy: -256.394 where: short stacking energy: -109.841 Base-Backbone interact. energy: -0.003 local terms energy: -119.881985 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -366.067445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.067445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.234218 (E_RNA) where: Base-Base interactions energy: -251.627 where: short stacking energy: -115.036 Base-Backbone interact. energy: -0.604 local terms energy: -114.002520 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -365.831461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.831461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.900023 (E_RNA) where: Base-Base interactions energy: -250.539 where: short stacking energy: -108.240 Base-Backbone interact. energy: -0.578 local terms energy: -114.783640 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -35.958 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: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -357.423368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.423368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.606172 (E_RNA) where: Base-Base interactions energy: -251.042 where: short stacking energy: -110.032 Base-Backbone interact. energy: -0.141 local terms energy: -106.423176 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -340.211592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.211592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.315981 (E_RNA) where: Base-Base interactions energy: -234.195 where: short stacking energy: -99.314 Base-Backbone interact. energy: -0.624 local terms energy: -105.497373 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -27.991 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: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -348.019551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.019551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.088857 (E_RNA) where: Base-Base interactions energy: -233.754 where: short stacking energy: -101.192 Base-Backbone interact. energy: -0.273 local terms energy: -114.061713 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -300.297383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.297383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.050566 (E_RNA) where: Base-Base interactions energy: -202.143 where: short stacking energy: -88.297 Base-Backbone interact. energy: 0.756 local terms energy: -100.663585 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 1.753 (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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -334.982754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.982754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.078738 (E_RNA) where: Base-Base interactions energy: -236.991 where: short stacking energy: -109.146 Base-Backbone interact. energy: -0.490 local terms energy: -97.597477 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -29.184 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: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -395.618525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.618525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.649140 (E_RNA) where: Base-Base interactions energy: -269.838 where: short stacking energy: -117.576 Base-Backbone interact. energy: -0.487 local terms energy: -125.324139 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -37.778 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: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -389.906530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.906530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.929546 (E_RNA) where: Base-Base interactions energy: -264.654 where: short stacking energy: -117.502 Base-Backbone interact. energy: -0.043 local terms energy: -125.231899 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -371.489023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.489023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.632270 (E_RNA) where: Base-Base interactions energy: -249.781 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.035 local terms energy: -121.815858 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -365.334627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.334627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.563646 (E_RNA) where: Base-Base interactions energy: -255.554 where: short stacking energy: -116.282 Base-Backbone interact. energy: -0.438 local terms energy: -109.572148 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -27.953 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: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -372.643980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.643980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.666133 (E_RNA) where: Base-Base interactions energy: -250.582 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.497 local terms energy: -121.587728 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -369.660173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.660173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.117872 (E_RNA) where: Base-Base interactions energy: -244.152 where: short stacking energy: -109.394 Base-Backbone interact. energy: -1.103 local terms energy: -124.862540 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -354.640333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.640333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.134105 (E_RNA) where: Base-Base interactions energy: -229.837 where: short stacking energy: -105.112 Base-Backbone interact. energy: -0.140 local terms energy: -125.156851 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -34.666 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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -342.905208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.905208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.068570 (E_RNA) where: Base-Base interactions energy: -233.817 where: short stacking energy: -107.116 Base-Backbone interact. energy: 0.407 local terms energy: -109.658280 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -329.072796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.072796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.522409 (E_RNA) where: Base-Base interactions energy: -222.003 where: short stacking energy: -101.789 Base-Backbone interact. energy: -0.007 local terms energy: -107.512790 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -315.479180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.479180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.792710 (E_RNA) where: Base-Base interactions energy: -216.975 where: short stacking energy: -100.237 Base-Backbone interact. energy: -0.032 local terms energy: -98.785907 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -24.523 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: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -393.168770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.168770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.617858 (E_RNA) where: Base-Base interactions energy: -260.841 where: short stacking energy: -116.855 Base-Backbone interact. energy: -0.656 local terms energy: -132.121542 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -39.426 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: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -380.997285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.997285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.253125 (E_RNA) where: Base-Base interactions energy: -264.522 where: short stacking energy: -114.850 Base-Backbone interact. energy: -1.136 local terms energy: -115.594536 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -35.365 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: 158 Temperature: 1.000000 Total energy: -382.741832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.741832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.043350 (E_RNA) where: Base-Base interactions energy: -253.104 where: short stacking energy: -116.775 Base-Backbone interact. energy: 0.944 local terms energy: -130.884019 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -37.017 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: 158 Temperature: 1.050000 Total energy: -367.050693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.050693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.205542 (E_RNA) where: Base-Base interactions energy: -239.745 where: short stacking energy: -107.870 Base-Backbone interact. energy: -0.813 local terms energy: -126.648155 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -355.127425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.127425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.621159 (E_RNA) where: Base-Base interactions energy: -240.178 where: short stacking energy: -99.607 Base-Backbone interact. energy: -0.086 local terms energy: -115.357046 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -347.362500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.362500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.695295 (E_RNA) where: Base-Base interactions energy: -240.985 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.004 local terms energy: -106.706125 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -347.320260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.320260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.737721 (E_RNA) where: Base-Base interactions energy: -244.378 where: short stacking energy: -112.870 Base-Backbone interact. energy: -0.943 local terms energy: -102.416703 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -31.089 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: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -325.034112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.034112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.491668 (E_RNA) where: Base-Base interactions energy: -216.033 where: short stacking energy: -95.333 Base-Backbone interact. energy: -0.061 local terms energy: -109.398133 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -32.087 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -330.023290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.023290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.354885 (E_RNA) where: Base-Base interactions energy: -228.803 where: short stacking energy: -104.507 Base-Backbone interact. energy: -0.194 local terms energy: -101.357164 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -33.982 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: 158 Temperature: 1.350000 Total energy: -321.907268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.907268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.274552 (E_RNA) where: Base-Base interactions energy: -226.393 where: short stacking energy: -100.897 Base-Backbone interact. energy: 0.840 local terms energy: -96.721519 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -32.108 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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -392.530960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.530960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.776801 (E_RNA) where: Base-Base interactions energy: -262.790 where: short stacking energy: -123.760 Base-Backbone interact. energy: -0.352 local terms energy: -129.634319 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -38.104 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: 159 Temperature: 0.950000 Total energy: -383.877982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.877982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.025934 (E_RNA) where: Base-Base interactions energy: -258.645 where: short stacking energy: -120.590 Base-Backbone interact. energy: -0.049 local terms energy: -125.331577 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -384.192694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.192694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.554478 (E_RNA) where: Base-Base interactions energy: -253.722 where: short stacking energy: -110.875 Base-Backbone interact. energy: -0.604 local terms energy: -130.228801 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -357.176078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.176078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.282638 (E_RNA) where: Base-Base interactions energy: -263.127 where: short stacking energy: -116.633 Base-Backbone interact. energy: -0.310 local terms energy: -93.845312 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -10.542 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -35.498 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: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -357.513121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.513121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.786009 (E_RNA) where: Base-Base interactions energy: -237.454 where: short stacking energy: -103.875 Base-Backbone interact. energy: -0.372 local terms energy: -119.960116 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -357.975877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.975877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.095722 (E_RNA) where: Base-Base interactions energy: -245.208 where: short stacking energy: -108.038 Base-Backbone interact. energy: -0.511 local terms energy: -112.376135 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -33.283 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: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -343.617103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.617103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.658344 (E_RNA) where: Base-Base interactions energy: -240.840 where: short stacking energy: -103.756 Base-Backbone interact. energy: -0.076 local terms energy: -102.742553 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -31.196 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: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -327.539250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.539250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.559966 (E_RNA) where: Base-Base interactions energy: -219.522 where: short stacking energy: -94.642 Base-Backbone interact. energy: -0.101 local terms energy: -108.936730 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -334.811290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.811290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.119806 (E_RNA) where: Base-Base interactions energy: -237.026 where: short stacking energy: -106.476 Base-Backbone interact. energy: -0.322 local terms energy: -97.771433 where: bonds (distance) C4'-P energy: -10.460 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -325.496830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.496830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.100212 (E_RNA) where: Base-Base interactions energy: -215.469 where: short stacking energy: -90.107 Base-Backbone interact. energy: 1.324 local terms energy: -111.955162 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -32.310 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -396.000715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.000715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.163280 (E_RNA) where: Base-Base interactions energy: -266.087 where: short stacking energy: -129.023 Base-Backbone interact. energy: -0.629 local terms energy: -129.447176 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -389.379598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.379598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.896863 (E_RNA) where: Base-Base interactions energy: -265.894 where: short stacking energy: -120.759 Base-Backbone interact. energy: -0.002 local terms energy: -124.000479 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -33.979 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: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -377.627965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.627965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.697932 (E_RNA) where: Base-Base interactions energy: -263.940 where: short stacking energy: -118.642 Base-Backbone interact. energy: -0.695 local terms energy: -113.062415 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -33.271 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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -369.251961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.251961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.422777 (E_RNA) where: Base-Base interactions energy: -253.026 where: short stacking energy: -110.092 Base-Backbone interact. energy: -0.003 local terms energy: -116.393583 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -35.487 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -361.861840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.861840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.262064 (E_RNA) where: Base-Base interactions energy: -256.852 where: short stacking energy: -114.149 Base-Backbone interact. energy: -0.188 local terms energy: -105.222008 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -33.906 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: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -361.592707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.592707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.869727 (E_RNA) where: Base-Base interactions energy: -242.353 where: short stacking energy: -105.087 Base-Backbone interact. energy: -0.014 local terms energy: -119.502491 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -341.521105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.521105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.476853 (E_RNA) where: Base-Base interactions energy: -227.081 where: short stacking energy: -95.376 Base-Backbone interact. energy: -0.003 local terms energy: -115.392417 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.956 (S_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: 160 Temperature: 1.250000 Total energy: -335.053295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.053295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.123167 (E_RNA) where: Base-Base interactions energy: -239.163 where: short stacking energy: -106.225 Base-Backbone interact. energy: -0.751 local terms energy: -95.209012 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -29.290 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: 160 Temperature: 1.300000 Total energy: -335.917366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.917366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.386469 (E_RNA) where: Base-Base interactions energy: -234.689 where: short stacking energy: -105.456 Base-Backbone interact. energy: -0.113 local terms energy: -101.584075 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -326.214308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.214308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.440644 (E_RNA) where: Base-Base interactions energy: -211.658 where: short stacking energy: -91.978 Base-Backbone interact. energy: 0.504 local terms energy: -115.286847 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -31.516 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: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -400.644823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.644823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.769170 (E_RNA) where: Base-Base interactions energy: -271.732 where: short stacking energy: -122.819 Base-Backbone interact. energy: -0.014 local terms energy: -129.023748 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -383.270077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.270077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.562194 (E_RNA) where: Base-Base interactions energy: -263.744 where: short stacking energy: -118.961 Base-Backbone interact. energy: -0.303 local terms energy: -119.515249 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -382.663201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.663201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.874417 (E_RNA) where: Base-Base interactions energy: -258.989 where: short stacking energy: -116.522 Base-Backbone interact. energy: -0.724 local terms energy: -123.161078 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -367.288668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.288668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.552776 (E_RNA) where: Base-Base interactions energy: -247.794 where: short stacking energy: -105.786 Base-Backbone interact. energy: -0.146 local terms energy: -119.612288 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -32.814 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: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -362.160373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.160373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.560407 (E_RNA) where: Base-Base interactions energy: -246.492 where: short stacking energy: -111.477 Base-Backbone interact. energy: -0.097 local terms energy: -115.971016 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -356.846040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.846040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.998604 (E_RNA) where: Base-Base interactions energy: -243.037 where: short stacking energy: -110.218 Base-Backbone interact. energy: -0.202 local terms energy: -113.760294 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -31.720 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: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -361.031531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.031531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.061832 (E_RNA) where: Base-Base interactions energy: -245.934 where: short stacking energy: -107.364 Base-Backbone interact. energy: -0.010 local terms energy: -115.117437 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -355.098111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.098111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.394019 (E_RNA) where: Base-Base interactions energy: -237.301 where: short stacking energy: -106.250 Base-Backbone interact. energy: 0.179 local terms energy: -118.272128 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -338.615672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.615672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.159909 (E_RNA) where: Base-Base interactions energy: -236.385 where: short stacking energy: -98.887 Base-Backbone interact. energy: -0.306 local terms energy: -102.469750 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -337.763159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.763159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.325990 (E_RNA) where: Base-Base interactions energy: -235.357 where: short stacking energy: -102.779 Base-Backbone interact. energy: -0.018 local terms energy: -102.950567 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -31.752 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: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -398.193505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.193505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.372915 (E_RNA) where: Base-Base interactions energy: -270.311 where: short stacking energy: -114.873 Base-Backbone interact. energy: -0.908 local terms energy: -127.153369 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -381.434550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.434550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.507011 (E_RNA) where: Base-Base interactions energy: -253.972 where: short stacking energy: -120.031 Base-Backbone interact. energy: -0.124 local terms energy: -127.410793 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -39.314 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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -391.123677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.123677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.155478 (E_RNA) where: Base-Base interactions energy: -269.606 where: short stacking energy: -126.564 Base-Backbone interact. energy: -0.016 local terms energy: -121.533868 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -369.294058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.294058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.512389 (E_RNA) where: Base-Base interactions energy: -252.000 where: short stacking energy: -116.495 Base-Backbone interact. energy: -0.624 local terms energy: -116.888905 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -376.941785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.941785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.177932 (E_RNA) where: Base-Base interactions energy: -257.393 where: short stacking energy: -116.547 Base-Backbone interact. energy: -0.008 local terms energy: -119.776304 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -35.349 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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -363.710780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.710780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.007014 (E_RNA) where: Base-Base interactions energy: -250.125 where: short stacking energy: -117.755 Base-Backbone interact. energy: -0.001 local terms energy: -113.881092 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -348.799815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.799815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.992608 (E_RNA) where: Base-Base interactions energy: -237.049 where: short stacking energy: -111.422 Base-Backbone interact. energy: 0.822 local terms energy: -112.765534 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -324.968435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.968435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.253885 (E_RNA) where: Base-Base interactions energy: -222.794 where: short stacking energy: -94.064 Base-Backbone interact. energy: -0.718 local terms energy: -101.741633 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -318.511387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.511387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.637898 (E_RNA) where: Base-Base interactions energy: -232.705 where: short stacking energy: -92.138 Base-Backbone interact. energy: -0.303 local terms energy: -85.630428 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -22.726 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: 162 Temperature: 1.350000 Total energy: -304.372634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.372634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.872404 (E_RNA) where: Base-Base interactions energy: -200.841 where: short stacking energy: -95.540 Base-Backbone interact. energy: -0.019 local terms energy: -105.012370 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -402.613311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.613311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.652898 (E_RNA) where: Base-Base interactions energy: -272.530 where: short stacking energy: -119.324 Base-Backbone interact. energy: -0.005 local terms energy: -130.118090 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -36.841 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: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -393.489595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.489595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.787405 (E_RNA) where: Base-Base interactions energy: -268.798 where: short stacking energy: -121.048 Base-Backbone interact. energy: -0.052 local terms energy: -124.937645 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -37.023 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -364.964272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.964272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.484644 (E_RNA) where: Base-Base interactions energy: -242.505 where: short stacking energy: -113.087 Base-Backbone interact. energy: 0.773 local terms energy: -123.753261 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -33.962 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: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -371.994224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.994224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.026394 (E_RNA) where: Base-Base interactions energy: -248.241 where: short stacking energy: -107.109 Base-Backbone interact. energy: -0.009 local terms energy: -123.776701 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -367.242254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.242254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.353742 (E_RNA) where: Base-Base interactions energy: -244.295 where: short stacking energy: -99.681 Base-Backbone interact. energy: -0.016 local terms energy: -123.041969 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -361.726096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.726096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.204903 (E_RNA) where: Base-Base interactions energy: -241.059 where: short stacking energy: -110.656 Base-Backbone interact. energy: -0.141 local terms energy: -121.005137 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -343.328189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.328189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.722682 (E_RNA) where: Base-Base interactions energy: -232.714 where: short stacking energy: -96.792 Base-Backbone interact. energy: -0.007 local terms energy: -111.001207 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -31.592 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: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -331.257370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.257370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.812424 (E_RNA) where: Base-Base interactions energy: -226.712 where: short stacking energy: -95.719 Base-Backbone interact. energy: -0.016 local terms energy: -107.084500 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -333.870753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.870753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.828632 (E_RNA) where: Base-Base interactions energy: -227.860 where: short stacking energy: -110.581 Base-Backbone interact. energy: -0.200 local terms energy: -106.768929 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -319.158368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.158368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.792174 (E_RNA) where: Base-Base interactions energy: -212.459 where: short stacking energy: -91.309 Base-Backbone interact. energy: -0.003 local terms energy: -107.329332 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -388.917098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.917098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.023917 (E_RNA) where: Base-Base interactions energy: -264.033 where: short stacking energy: -119.409 Base-Backbone interact. energy: -0.426 local terms energy: -124.565022 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -380.836801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.836801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.893443 (E_RNA) where: Base-Base interactions energy: -261.270 where: short stacking energy: -119.359 Base-Backbone interact. energy: -0.005 local terms energy: -119.618357 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -37.082 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -379.579028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.579028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.631128 (E_RNA) where: Base-Base interactions energy: -256.822 where: short stacking energy: -115.420 Base-Backbone interact. energy: -0.024 local terms energy: -122.785159 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -36.928 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: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -383.410731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.410731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.590850 (E_RNA) where: Base-Base interactions energy: -256.150 where: short stacking energy: -115.316 Base-Backbone interact. energy: -0.051 local terms energy: -127.390000 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -32.922 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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -369.514114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.514114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.752710 (E_RNA) where: Base-Base interactions energy: -247.290 where: short stacking energy: -111.089 Base-Backbone interact. energy: -0.205 local terms energy: -122.258327 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -345.134699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.134699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.337403 (E_RNA) where: Base-Base interactions energy: -242.401 where: short stacking energy: -106.047 Base-Backbone interact. energy: 0.937 local terms energy: -103.873371 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -361.509567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.509567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.978018 (E_RNA) where: Base-Base interactions energy: -250.444 where: short stacking energy: -116.647 Base-Backbone interact. energy: -0.033 local terms energy: -111.501114 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -343.573498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.573498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.622640 (E_RNA) where: Base-Base interactions energy: -225.075 where: short stacking energy: -90.671 Base-Backbone interact. energy: -1.629 local terms energy: -116.918207 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -33.045 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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -327.343845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.343845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.822436 (E_RNA) where: Base-Base interactions energy: -221.293 where: short stacking energy: -87.844 Base-Backbone interact. energy: -0.313 local terms energy: -106.215851 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -25.674 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -323.066945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.066945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.176943 (E_RNA) where: Base-Base interactions energy: -222.287 where: short stacking energy: -95.844 Base-Backbone interact. energy: -0.283 local terms energy: -100.606452 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -32.053 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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -389.107741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.107741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.214834 (E_RNA) where: Base-Base interactions energy: -266.664 where: short stacking energy: -122.060 Base-Backbone interact. energy: -0.005 local terms energy: -122.545217 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -383.819875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.819875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.048790 (E_RNA) where: Base-Base interactions energy: -258.029 where: short stacking energy: -115.382 Base-Backbone interact. energy: -1.952 local terms energy: -124.067310 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -368.515704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.515704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.672445 (E_RNA) where: Base-Base interactions energy: -257.000 where: short stacking energy: -113.071 Base-Backbone interact. energy: -0.003 local terms energy: -111.669841 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -370.219595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.219595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.359851 (E_RNA) where: Base-Base interactions energy: -249.061 where: short stacking energy: -113.716 Base-Backbone interact. energy: -0.075 local terms energy: -121.224497 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -360.912531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.912531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.092049 (E_RNA) where: Base-Base interactions energy: -248.227 where: short stacking energy: -110.245 Base-Backbone interact. energy: -0.041 local terms energy: -112.823706 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -32.996 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: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -351.907965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.907965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.141981 (E_RNA) where: Base-Base interactions energy: -244.305 where: short stacking energy: -101.076 Base-Backbone interact. energy: 0.469 local terms energy: -108.306366 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -32.373 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: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -351.702614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.702614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.972601 (E_RNA) where: Base-Base interactions energy: -243.305 where: short stacking energy: -109.332 Base-Backbone interact. energy: -0.558 local terms energy: -108.109773 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -35.623 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: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -335.348238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.348238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.447207 (E_RNA) where: Base-Base interactions energy: -229.907 where: short stacking energy: -101.053 Base-Backbone interact. energy: -0.004 local terms energy: -105.536534 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -336.386360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.386360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.152893 (E_RNA) where: Base-Base interactions energy: -230.228 where: short stacking energy: -99.007 Base-Backbone interact. energy: -0.303 local terms energy: -106.622443 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -28.319 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: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -322.509299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.509299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.923951 (E_RNA) where: Base-Base interactions energy: -221.053 where: short stacking energy: -98.238 Base-Backbone interact. energy: -0.063 local terms energy: -101.808096 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -395.204129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.204129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.487138 (E_RNA) where: Base-Base interactions energy: -268.593 where: short stacking energy: -117.549 Base-Backbone interact. energy: -0.026 local terms energy: -126.868656 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -36.897 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: 166 Temperature: 0.950000 Total energy: -388.462090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.462090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.688759 (E_RNA) where: Base-Base interactions energy: -268.507 where: short stacking energy: -118.118 Base-Backbone interact. energy: -0.023 local terms energy: -120.158306 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -381.630199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.630199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.792101 (E_RNA) where: Base-Base interactions energy: -260.898 where: short stacking energy: -118.765 Base-Backbone interact. energy: -0.453 local terms energy: -120.440428 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -37.598 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: 166 Temperature: 1.050000 Total energy: -378.889339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.889339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.100418 (E_RNA) where: Base-Base interactions energy: -256.471 where: short stacking energy: -120.590 Base-Backbone interact. energy: 1.734 local terms energy: -124.363527 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -38.497 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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -350.827770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.827770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.919746 (E_RNA) where: Base-Base interactions energy: -245.707 where: short stacking energy: -106.567 Base-Backbone interact. energy: -0.193 local terms energy: -105.020535 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -355.598348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.598348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.859399 (E_RNA) where: Base-Base interactions energy: -245.020 where: short stacking energy: -104.700 Base-Backbone interact. energy: -0.095 local terms energy: -110.745121 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -27.621 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: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -344.403156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.403156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.434095 (E_RNA) where: Base-Base interactions energy: -240.650 where: short stacking energy: -101.979 Base-Backbone interact. energy: -0.250 local terms energy: -103.533557 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -27.762 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: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -341.352764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.352764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.409727 (E_RNA) where: Base-Base interactions energy: -232.494 where: short stacking energy: -99.859 Base-Backbone interact. energy: -0.496 local terms energy: -108.419656 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -28.320 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: 166 Temperature: 1.300000 Total energy: -332.742048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.742048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.399918 (E_RNA) where: Base-Base interactions energy: -231.892 where: short stacking energy: -94.937 Base-Backbone interact. energy: 1.307 local terms energy: -102.815099 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -32.399 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: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -317.315416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.315416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.263131 (E_RNA) where: Base-Base interactions energy: -216.835 where: short stacking energy: -100.650 Base-Backbone interact. energy: -0.011 local terms energy: -101.417407 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -394.848685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.848685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.401304 (E_RNA) where: Base-Base interactions energy: -264.022 where: short stacking energy: -122.502 Base-Backbone interact. energy: -0.447 local terms energy: -130.931817 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -391.118438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.118438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.214300 (E_RNA) where: Base-Base interactions energy: -270.311 where: short stacking energy: -123.372 Base-Backbone interact. energy: -0.025 local terms energy: -120.877925 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -37.345 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -383.727646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.727646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.885586 (E_RNA) where: Base-Base interactions energy: -259.664 where: short stacking energy: -114.513 Base-Backbone interact. energy: -1.243 local terms energy: -122.978179 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -373.677251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.677251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.711187 (E_RNA) where: Base-Base interactions energy: -255.549 where: short stacking energy: -116.910 Base-Backbone interact. energy: -0.006 local terms energy: -118.156336 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -34.829 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: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -358.833805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.833805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.215166 (E_RNA) where: Base-Base interactions energy: -245.066 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.089 local terms energy: -114.060634 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -31.150 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: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -356.641128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.641128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.801778 (E_RNA) where: Base-Base interactions energy: -242.593 where: short stacking energy: -104.423 Base-Backbone interact. energy: 0.185 local terms energy: -114.393781 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -32.111 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: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -354.358002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.358002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.673100 (E_RNA) where: Base-Base interactions energy: -243.019 where: short stacking energy: -106.738 Base-Backbone interact. energy: -0.008 local terms energy: -111.646135 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -32.501 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: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -336.549834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.549834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.715120 (E_RNA) where: Base-Base interactions energy: -233.083 where: short stacking energy: -98.744 Base-Backbone interact. energy: 0.043 local terms energy: -104.674796 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -330.529680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.529680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.732080 (E_RNA) where: Base-Base interactions energy: -222.380 where: short stacking energy: -88.465 Base-Backbone interact. energy: -0.001 local terms energy: -108.350657 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -321.977244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.977244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.115099 (E_RNA) where: Base-Base interactions energy: -214.314 where: short stacking energy: -98.296 Base-Backbone interact. energy: -0.486 local terms energy: -108.314765 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -33.042 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: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -391.411620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.411620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.764428 (E_RNA) where: Base-Base interactions energy: -267.747 where: short stacking energy: -121.487 Base-Backbone interact. energy: -0.015 local terms energy: -124.002584 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -36.737 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: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -386.009560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.009560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.194823 (E_RNA) where: Base-Base interactions energy: -263.205 where: short stacking energy: -116.640 Base-Backbone interact. energy: -0.111 local terms energy: -122.878518 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -371.260660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.260660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.467671 (E_RNA) where: Base-Base interactions energy: -251.342 where: short stacking energy: -117.785 Base-Backbone interact. energy: 0.111 local terms energy: -120.236703 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -367.635334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.635334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.771114 (E_RNA) where: Base-Base interactions energy: -254.690 where: short stacking energy: -114.588 Base-Backbone interact. energy: -0.013 local terms energy: -113.068274 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -34.030 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: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -361.503069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.503069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.642469 (E_RNA) where: Base-Base interactions energy: -247.615 where: short stacking energy: -110.458 Base-Backbone interact. energy: -0.585 local terms energy: -113.442646 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -34.996 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: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -355.424281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.424281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.619281 (E_RNA) where: Base-Base interactions energy: -238.267 where: short stacking energy: -108.152 Base-Backbone interact. energy: -1.576 local terms energy: -115.776424 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -357.640524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.640524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.725773 (E_RNA) where: Base-Base interactions energy: -242.141 where: short stacking energy: -107.291 Base-Backbone interact. energy: -0.028 local terms energy: -115.556975 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -344.738376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.738376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.942660 (E_RNA) where: Base-Base interactions energy: -239.632 where: short stacking energy: -110.881 Base-Backbone interact. energy: -0.015 local terms energy: -105.296163 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -337.877272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.877272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.222036 (E_RNA) where: Base-Base interactions energy: -231.859 where: short stacking energy: -97.675 Base-Backbone interact. energy: -0.431 local terms energy: -105.932141 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -31.764 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: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -321.864491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.864491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.910027 (E_RNA) where: Base-Base interactions energy: -219.799 where: short stacking energy: -96.153 Base-Backbone interact. energy: -0.459 local terms energy: -101.652060 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -28.272 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: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -396.665191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.665191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.709652 (E_RNA) where: Base-Base interactions energy: -275.363 where: short stacking energy: -124.392 Base-Backbone interact. energy: -0.151 local terms energy: -121.195897 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -38.308 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: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -383.912204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.912204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.998113 (E_RNA) where: Base-Base interactions energy: -258.107 where: short stacking energy: -109.366 Base-Backbone interact. energy: -0.100 local terms energy: -125.791190 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -381.657800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.657800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.783432 (E_RNA) where: Base-Base interactions energy: -259.780 where: short stacking energy: -123.508 Base-Backbone interact. energy: -0.020 local terms energy: -121.984010 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -36.408 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: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -372.786175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.786175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.371889 (E_RNA) where: Base-Base interactions energy: -258.091 where: short stacking energy: -120.570 Base-Backbone interact. energy: -0.014 local terms energy: -115.267014 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -37.399 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: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -364.770193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.770193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.783036 (E_RNA) where: Base-Base interactions energy: -243.977 where: short stacking energy: -108.335 Base-Backbone interact. energy: -0.000 local terms energy: -121.805749 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -352.085591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.085591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.220256 (E_RNA) where: Base-Base interactions energy: -245.114 where: short stacking energy: -104.467 Base-Backbone interact. energy: -0.035 local terms energy: -107.070618 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -350.748432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.748432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.359141 (E_RNA) where: Base-Base interactions energy: -237.844 where: short stacking energy: -111.368 Base-Backbone interact. energy: -0.484 local terms energy: -113.031134 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -344.089166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.089166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.248014 (E_RNA) where: Base-Base interactions energy: -227.201 where: short stacking energy: -100.533 Base-Backbone interact. energy: -0.416 local terms energy: -116.630867 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -32.191 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: 169 Temperature: 1.300000 Total energy: -333.914170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.914170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.999028 (E_RNA) where: Base-Base interactions energy: -232.792 where: short stacking energy: -104.860 Base-Backbone interact. energy: -1.113 local terms energy: -100.094309 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -27.648 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: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -320.044282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.044282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.463927 (E_RNA) where: Base-Base interactions energy: -213.260 where: short stacking energy: -99.972 Base-Backbone interact. energy: -0.174 local terms energy: -107.029651 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -399.085725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.085725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.337707 (E_RNA) where: Base-Base interactions energy: -268.610 where: short stacking energy: -123.077 Base-Backbone interact. energy: -0.794 local terms energy: -129.933781 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -36.217 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: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -380.068126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.068126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.392312 (E_RNA) where: Base-Base interactions energy: -255.905 where: short stacking energy: -108.951 Base-Backbone interact. energy: -0.632 local terms energy: -123.855884 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -34.921 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: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -374.052427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.052427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.324858 (E_RNA) where: Base-Base interactions energy: -254.147 where: short stacking energy: -108.503 Base-Backbone interact. energy: -1.432 local terms energy: -118.746473 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -31.804 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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -376.838814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.838814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.042944 (E_RNA) where: Base-Base interactions energy: -256.244 where: short stacking energy: -120.864 Base-Backbone interact. energy: -0.725 local terms energy: -120.073970 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -36.477 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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -367.879526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.879526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.279154 (E_RNA) where: Base-Base interactions energy: -255.233 where: short stacking energy: -118.608 Base-Backbone interact. energy: -0.473 local terms energy: -112.572418 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -361.299682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.299682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.557317 (E_RNA) where: Base-Base interactions energy: -237.395 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.595 local terms energy: -123.567519 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -30.989 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: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -344.245472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.245472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.524835 (E_RNA) where: Base-Base interactions energy: -238.489 where: short stacking energy: -100.787 Base-Backbone interact. energy: -0.217 local terms energy: -105.818737 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -323.456881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.456881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.799411 (E_RNA) where: Base-Base interactions energy: -222.038 where: short stacking energy: -96.724 Base-Backbone interact. energy: -0.090 local terms energy: -101.671454 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -34.901 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: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -340.901345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.901345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.210110 (E_RNA) where: Base-Base interactions energy: -243.996 where: short stacking energy: -111.895 Base-Backbone interact. energy: -0.009 local terms energy: -97.205074 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -317.648948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.648948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.757697 (E_RNA) where: Base-Base interactions energy: -219.287 where: short stacking energy: -91.518 Base-Backbone interact. energy: -0.006 local terms energy: -98.464768 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -29.451 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: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -397.645790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.645790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.674202 (E_RNA) where: Base-Base interactions energy: -276.880 where: short stacking energy: -119.810 Base-Backbone interact. energy: -0.168 local terms energy: -120.625653 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -383.772982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.772982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.869703 (E_RNA) where: Base-Base interactions energy: -261.168 where: short stacking energy: -117.690 Base-Backbone interact. energy: -0.176 local terms energy: -122.525546 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -35.472 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: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -372.985178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.985178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.031699 (E_RNA) where: Base-Base interactions energy: -255.755 where: short stacking energy: -108.416 Base-Backbone interact. energy: -0.300 local terms energy: -116.976042 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -29.883 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: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -378.334633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.334633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.428681 (E_RNA) where: Base-Base interactions energy: -256.157 where: short stacking energy: -116.509 Base-Backbone interact. energy: -0.142 local terms energy: -122.128959 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -355.582478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.582478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.894922 (E_RNA) where: Base-Base interactions energy: -241.003 where: short stacking energy: -107.533 Base-Backbone interact. energy: -0.065 local terms energy: -114.826112 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -363.689370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.689370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.895107 (E_RNA) where: Base-Base interactions energy: -246.077 where: short stacking energy: -109.363 Base-Backbone interact. energy: -0.270 local terms energy: -117.548613 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -341.561291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.561291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.379803 (E_RNA) where: Base-Base interactions energy: -236.296 where: short stacking energy: -107.799 Base-Backbone interact. energy: -0.471 local terms energy: -105.612818 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -32.484 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: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -342.640329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.640329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.921147 (E_RNA) where: Base-Base interactions energy: -226.528 where: short stacking energy: -97.846 Base-Backbone interact. energy: -0.163 local terms energy: -116.230304 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -27.674 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: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -297.988396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.988396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.190187 (E_RNA) where: Base-Base interactions energy: -205.068 where: short stacking energy: -84.354 Base-Backbone interact. energy: -0.763 local terms energy: -92.358810 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -319.062476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.062476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.375805 (E_RNA) where: Base-Base interactions energy: -219.020 where: short stacking energy: -95.121 Base-Backbone interact. energy: -0.030 local terms energy: -100.325887 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -28.405 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: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -388.023358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.023358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.530966 (E_RNA) where: Base-Base interactions energy: -263.115 where: short stacking energy: -119.809 Base-Backbone interact. energy: -0.028 local terms energy: -125.387441 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -35.704 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: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -388.549344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.549344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.597380 (E_RNA) where: Base-Base interactions energy: -268.271 where: short stacking energy: -113.503 Base-Backbone interact. energy: -0.008 local terms energy: -120.318417 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -33.982 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: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -384.182806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.182806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.429648 (E_RNA) where: Base-Base interactions energy: -256.979 where: short stacking energy: -112.291 Base-Backbone interact. energy: -1.202 local terms energy: -126.248054 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -35.558 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: 172 Temperature: 1.050000 Total energy: -363.680649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.680649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.690538 (E_RNA) where: Base-Base interactions energy: -252.831 where: short stacking energy: -108.411 Base-Backbone interact. energy: -0.587 local terms energy: -110.271943 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -365.900160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.900160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.095377 (E_RNA) where: Base-Base interactions energy: -241.940 where: short stacking energy: -112.822 Base-Backbone interact. energy: -0.020 local terms energy: -124.135324 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -368.373120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.373120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.384991 (E_RNA) where: Base-Base interactions energy: -245.811 where: short stacking energy: -112.348 Base-Backbone interact. energy: -0.559 local terms energy: -122.014970 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -365.130816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.130816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.518576 (E_RNA) where: Base-Base interactions energy: -249.072 where: short stacking energy: -106.169 Base-Backbone interact. energy: -0.243 local terms energy: -116.203864 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -39.255 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: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -333.729242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.729242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.024069 (E_RNA) where: Base-Base interactions energy: -232.614 where: short stacking energy: -100.033 Base-Backbone interact. energy: -0.147 local terms energy: -101.262826 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -296.227804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.227804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.827154 (E_RNA) where: Base-Base interactions energy: -202.681 where: short stacking energy: -84.799 Base-Backbone interact. energy: -1.422 local terms energy: -92.724463 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -28.607 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: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -336.325707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.325707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.767822 (E_RNA) where: Base-Base interactions energy: -227.586 where: short stacking energy: -99.920 Base-Backbone interact. energy: -0.275 local terms energy: -108.906862 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -392.915539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.915539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.915539 (E_RNA) where: Base-Base interactions energy: -263.522 where: short stacking energy: -113.341 Base-Backbone interact. energy: -0.120 local terms energy: -129.273540 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -34.816 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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -384.497763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.497763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.649734 (E_RNA) where: Base-Base interactions energy: -260.369 where: short stacking energy: -121.488 Base-Backbone interact. energy: -0.159 local terms energy: -124.122070 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -386.306209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.306209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.423829 (E_RNA) where: Base-Base interactions energy: -257.368 where: short stacking energy: -118.654 Base-Backbone interact. energy: -0.851 local terms energy: -128.204738 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -38.462 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: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -372.241359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.241359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.500903 (E_RNA) where: Base-Base interactions energy: -252.652 where: short stacking energy: -112.389 Base-Backbone interact. energy: -0.005 local terms energy: -119.843760 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -373.717321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.717321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.921410 (E_RNA) where: Base-Base interactions energy: -256.188 where: short stacking energy: -102.777 Base-Backbone interact. energy: -0.001 local terms energy: -117.732305 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -350.690962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.690962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.731950 (E_RNA) where: Base-Base interactions energy: -238.327 where: short stacking energy: -93.157 Base-Backbone interact. energy: -0.599 local terms energy: -111.806162 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -29.992 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: 173 Temperature: 1.200000 Total energy: -343.273694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.273694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.310969 (E_RNA) where: Base-Base interactions energy: -236.615 where: short stacking energy: -103.231 Base-Backbone interact. energy: -0.002 local terms energy: -106.693795 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -30.042 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: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -347.315467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.315467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.465353 (E_RNA) where: Base-Base interactions energy: -230.681 where: short stacking energy: -93.982 Base-Backbone interact. energy: 2.178 local terms energy: -118.961961 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -33.541 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: 173 Temperature: 1.300000 Total energy: -330.591403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.591403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.858629 (E_RNA) where: Base-Base interactions energy: -227.909 where: short stacking energy: -90.361 Base-Backbone interact. energy: -0.046 local terms energy: -102.903275 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -31.660 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: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -322.873222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.873222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.102741 (E_RNA) where: Base-Base interactions energy: -220.664 where: short stacking energy: -101.546 Base-Backbone interact. energy: -0.516 local terms energy: -101.923240 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -31.584 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: 174 Temperature: 0.900000 Total energy: -393.131015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.131015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.443010 (E_RNA) where: Base-Base interactions energy: -258.980 where: short stacking energy: -115.663 Base-Backbone interact. energy: -1.714 local terms energy: -132.749549 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -386.074616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.074616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.175430 (E_RNA) where: Base-Base interactions energy: -259.945 where: short stacking energy: -112.615 Base-Backbone interact. energy: -0.398 local terms energy: -125.832539 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -381.703341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.703341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.862536 (E_RNA) where: Base-Base interactions energy: -263.276 where: short stacking energy: -122.067 Base-Backbone interact. energy: -0.711 local terms energy: -117.875967 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -35.942 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: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -375.750052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.750052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.817443 (E_RNA) where: Base-Base interactions energy: -259.917 where: short stacking energy: -113.150 Base-Backbone interact. energy: -0.202 local terms energy: -115.698919 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -365.332524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.332524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.692388 (E_RNA) where: Base-Base interactions energy: -244.432 where: short stacking energy: -108.626 Base-Backbone interact. energy: -0.815 local terms energy: -120.444895 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -33.620 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: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -359.776350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.776350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.831318 (E_RNA) where: Base-Base interactions energy: -254.633 where: short stacking energy: -116.592 Base-Backbone interact. energy: -0.032 local terms energy: -105.166194 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -31.854 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: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -347.831736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.831736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.957987 (E_RNA) where: Base-Base interactions energy: -239.770 where: short stacking energy: -116.683 Base-Backbone interact. energy: -0.430 local terms energy: -107.757799 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -341.998797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.998797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.082676 (E_RNA) where: Base-Base interactions energy: -233.378 where: short stacking energy: -108.776 Base-Backbone interact. energy: -0.037 local terms energy: -108.667557 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -31.431 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: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -327.964117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.964117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.442204 (E_RNA) where: Base-Base interactions energy: -220.102 where: short stacking energy: -92.457 Base-Backbone interact. energy: -0.645 local terms energy: -107.694774 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -313.005542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.005542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.341789 (E_RNA) where: Base-Base interactions energy: -214.379 where: short stacking energy: -88.638 Base-Backbone interact. energy: -0.532 local terms energy: -98.430236 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -391.246557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.246557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.506295 (E_RNA) where: Base-Base interactions energy: -260.092 where: short stacking energy: -119.502 Base-Backbone interact. energy: -0.032 local terms energy: -131.382459 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -387.600280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.600280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.146199 (E_RNA) where: Base-Base interactions energy: -260.978 where: short stacking energy: -120.708 Base-Backbone interact. energy: -0.004 local terms energy: -127.163781 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -380.316149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.316149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.713573 (E_RNA) where: Base-Base interactions energy: -263.505 where: short stacking energy: -119.121 Base-Backbone interact. energy: -0.002 local terms energy: -117.206085 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -365.512296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.512296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.719910 (E_RNA) where: Base-Base interactions energy: -240.183 where: short stacking energy: -105.560 Base-Backbone interact. energy: -1.397 local terms energy: -124.139330 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -357.225252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.225252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.394524 (E_RNA) where: Base-Base interactions energy: -236.283 where: short stacking energy: -102.604 Base-Backbone interact. energy: -0.607 local terms energy: -120.504128 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -31.358 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: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -355.892693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.892693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.342616 (E_RNA) where: Base-Base interactions energy: -243.350 where: short stacking energy: -104.986 Base-Backbone interact. energy: -0.161 local terms energy: -112.832026 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -357.897068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.897068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.147556 (E_RNA) where: Base-Base interactions energy: -241.729 where: short stacking energy: -104.135 Base-Backbone interact. energy: 0.982 local terms energy: -117.400526 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -344.120439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.120439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.390506 (E_RNA) where: Base-Base interactions energy: -236.005 where: short stacking energy: -102.387 Base-Backbone interact. energy: -0.005 local terms energy: -108.380631 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -333.468863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.468863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.678422 (E_RNA) where: Base-Base interactions energy: -223.520 where: short stacking energy: -94.820 Base-Backbone interact. energy: -0.291 local terms energy: -109.868134 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -324.115410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.115410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.542865 (E_RNA) where: Base-Base interactions energy: -217.219 where: short stacking energy: -76.896 Base-Backbone interact. energy: -0.079 local terms energy: -107.244973 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -27.868 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: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -388.094326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.094326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.288958 (E_RNA) where: Base-Base interactions energy: -264.957 where: short stacking energy: -113.763 Base-Backbone interact. energy: -0.673 local terms energy: -122.659335 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -393.443644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.443644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.716798 (E_RNA) where: Base-Base interactions energy: -271.365 where: short stacking energy: -113.342 Base-Backbone interact. energy: -0.645 local terms energy: -121.706132 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -35.118 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: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -373.863453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.863453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.111193 (E_RNA) where: Base-Base interactions energy: -253.739 where: short stacking energy: -118.571 Base-Backbone interact. energy: -0.615 local terms energy: -119.757511 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -367.655392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.655392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.689689 (E_RNA) where: Base-Base interactions energy: -248.995 where: short stacking energy: -112.792 Base-Backbone interact. energy: -0.029 local terms energy: -118.665786 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -32.983 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: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -356.502932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.502932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.652026 (E_RNA) where: Base-Base interactions energy: -240.883 where: short stacking energy: -103.891 Base-Backbone interact. energy: 0.321 local terms energy: -116.089874 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -33.665 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: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -349.718548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.718548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.044685 (E_RNA) where: Base-Base interactions energy: -238.374 where: short stacking energy: -100.997 Base-Backbone interact. energy: -0.067 local terms energy: -111.603622 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -31.282 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: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -355.681554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.681554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.255882 (E_RNA) where: Base-Base interactions energy: -246.696 where: short stacking energy: -110.268 Base-Backbone interact. energy: -0.116 local terms energy: -109.443860 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -334.935694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.935694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.178822 (E_RNA) where: Base-Base interactions energy: -223.400 where: short stacking energy: -97.344 Base-Backbone interact. energy: -0.720 local terms energy: -111.058495 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -323.809185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.809185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.047962 (E_RNA) where: Base-Base interactions energy: -220.697 where: short stacking energy: -88.468 Base-Backbone interact. energy: -0.246 local terms energy: -103.104468 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -319.607445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.607445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.974778 (E_RNA) where: Base-Base interactions energy: -229.618 where: short stacking energy: -94.612 Base-Backbone interact. energy: 0.210 local terms energy: -90.566951 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -21.841 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: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -393.238193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.238193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.733697 (E_RNA) where: Base-Base interactions energy: -270.074 where: short stacking energy: -121.443 Base-Backbone interact. energy: -0.003 local terms energy: -123.656780 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -396.438051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.438051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.464504 (E_RNA) where: Base-Base interactions energy: -270.719 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.023 local terms energy: -125.722486 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -381.979832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.979832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.226938 (E_RNA) where: Base-Base interactions energy: -260.543 where: short stacking energy: -124.187 Base-Backbone interact. energy: -0.007 local terms energy: -121.676612 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -35.960 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: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -377.880333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.880333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.998722 (E_RNA) where: Base-Base interactions energy: -263.333 where: short stacking energy: -117.472 Base-Backbone interact. energy: -0.196 local terms energy: -114.469341 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -35.685 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: 177 Temperature: 1.100000 Total energy: -358.022176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.022176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.242732 (E_RNA) where: Base-Base interactions energy: -243.890 where: short stacking energy: -108.953 Base-Backbone interact. energy: -0.000 local terms energy: -114.352031 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -34.729 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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -360.417253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.417253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.537329 (E_RNA) where: Base-Base interactions energy: -245.803 where: short stacking energy: -107.817 Base-Backbone interact. energy: -0.207 local terms energy: -114.527209 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -35.587 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: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -343.676091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.676091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.879700 (E_RNA) where: Base-Base interactions energy: -238.563 where: short stacking energy: -106.006 Base-Backbone interact. energy: -0.000 local terms energy: -105.316119 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -336.349226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.349226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.404116 (E_RNA) where: Base-Base interactions energy: -231.685 where: short stacking energy: -95.562 Base-Backbone interact. energy: -0.004 local terms energy: -104.715372 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -336.145239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.145239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.829210 (E_RNA) where: Base-Base interactions energy: -229.323 where: short stacking energy: -103.365 Base-Backbone interact. energy: -0.001 local terms energy: -107.505438 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -269.071994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.071994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.978006 (E_RNA) where: Base-Base interactions energy: -189.289 where: short stacking energy: -72.587 Base-Backbone interact. energy: -0.093 local terms energy: -81.595893 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -392.968569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.968569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.119172 (E_RNA) where: Base-Base interactions energy: -268.323 where: short stacking energy: -119.870 Base-Backbone interact. energy: -0.584 local terms energy: -124.212602 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -37.012 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -379.642706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.642706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.775169 (E_RNA) where: Base-Base interactions energy: -258.440 where: short stacking energy: -118.751 Base-Backbone interact. energy: -0.137 local terms energy: -121.198283 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -372.942786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.942786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.085923 (E_RNA) where: Base-Base interactions energy: -259.484 where: short stacking energy: -110.349 Base-Backbone interact. energy: 0.557 local terms energy: -114.158616 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -377.364178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.364178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.577912 (E_RNA) where: Base-Base interactions energy: -249.285 where: short stacking energy: -112.511 Base-Backbone interact. energy: -0.158 local terms energy: -128.134788 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -348.602928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.602928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.104715 (E_RNA) where: Base-Base interactions energy: -240.337 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.017 local terms energy: -108.751411 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -32.040 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: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -352.749924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.749924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.002157 (E_RNA) where: Base-Base interactions energy: -240.187 where: short stacking energy: -102.001 Base-Backbone interact. energy: 0.665 local terms energy: -113.479915 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -31.407 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -339.886508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.886508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.265807 (E_RNA) where: Base-Base interactions energy: -230.197 where: short stacking energy: -98.442 Base-Backbone interact. energy: -0.297 local terms energy: -109.771614 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -331.804529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.804529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.042653 (E_RNA) where: Base-Base interactions energy: -230.549 where: short stacking energy: -96.176 Base-Backbone interact. energy: 0.077 local terms energy: -101.571082 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -29.202 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: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -333.188040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.188040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.361734 (E_RNA) where: Base-Base interactions energy: -228.660 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.473 local terms energy: -104.228157 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -29.063 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: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -304.926119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.926119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.472143 (E_RNA) where: Base-Base interactions energy: -195.970 where: short stacking energy: -83.720 Base-Backbone interact. energy: -0.440 local terms energy: -109.062152 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -392.012198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.012198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.298485 (E_RNA) where: Base-Base interactions energy: -264.121 where: short stacking energy: -118.229 Base-Backbone interact. energy: -0.366 local terms energy: -127.810622 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -34.278 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: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -374.162950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.162950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.319140 (E_RNA) where: Base-Base interactions energy: -251.533 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.021 local terms energy: -122.764471 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -34.236 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: 179 Temperature: 1.000000 Total energy: -376.536486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.536486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.836339 (E_RNA) where: Base-Base interactions energy: -258.979 where: short stacking energy: -111.673 Base-Backbone interact. energy: -0.107 local terms energy: -117.750813 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -33.210 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: 179 Temperature: 1.050000 Total energy: -369.016359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.016359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.237430 (E_RNA) where: Base-Base interactions energy: -253.348 where: short stacking energy: -114.309 Base-Backbone interact. energy: -0.325 local terms energy: -115.564653 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -34.857 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: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -362.293718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.293718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.382726 (E_RNA) where: Base-Base interactions energy: -255.412 where: short stacking energy: -114.867 Base-Backbone interact. energy: -0.076 local terms energy: -106.894819 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -34.105 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: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -353.366995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.366995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.452255 (E_RNA) where: Base-Base interactions energy: -238.923 where: short stacking energy: -106.967 Base-Backbone interact. energy: -0.179 local terms energy: -114.350879 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -348.648032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.648032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.893019 (E_RNA) where: Base-Base interactions energy: -239.778 where: short stacking energy: -106.406 Base-Backbone interact. energy: -0.484 local terms energy: -108.630924 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -32.620 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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -340.209253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.209253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.720531 (E_RNA) where: Base-Base interactions energy: -236.880 where: short stacking energy: -101.497 Base-Backbone interact. energy: -0.040 local terms energy: -103.800671 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -336.843973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.843973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.423572 (E_RNA) where: Base-Base interactions energy: -235.866 where: short stacking energy: -106.098 Base-Backbone interact. energy: -0.165 local terms energy: -101.393486 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -316.365990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.365990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.489109 (E_RNA) where: Base-Base interactions energy: -215.152 where: short stacking energy: -91.649 Base-Backbone interact. energy: -0.224 local terms energy: -102.112478 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -393.531955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.531955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.945469 (E_RNA) where: Base-Base interactions energy: -273.495 where: short stacking energy: -120.192 Base-Backbone interact. energy: -0.243 local terms energy: -120.207315 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -37.966 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: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -390.023920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.023920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.352766 (E_RNA) where: Base-Base interactions energy: -270.189 where: short stacking energy: -122.568 Base-Backbone interact. energy: 0.232 local terms energy: -120.396096 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -33.759 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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -383.031343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.031343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.364285 (E_RNA) where: Base-Base interactions energy: -268.949 where: short stacking energy: -108.949 Base-Backbone interact. energy: -0.008 local terms energy: -114.407429 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -33.079 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: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -375.297032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.297032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.357773 (E_RNA) where: Base-Base interactions energy: -256.375 where: short stacking energy: -109.045 Base-Backbone interact. energy: -0.613 local terms energy: -118.369798 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -360.286167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.286167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.809693 (E_RNA) where: Base-Base interactions energy: -244.082 where: short stacking energy: -109.797 Base-Backbone interact. energy: -0.163 local terms energy: -116.565139 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -372.948587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.948587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.207800 (E_RNA) where: Base-Base interactions energy: -262.220 where: short stacking energy: -115.066 Base-Backbone interact. energy: -1.357 local terms energy: -109.630941 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -342.782096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.782096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.937591 (E_RNA) where: Base-Base interactions energy: -243.221 where: short stacking energy: -102.857 Base-Backbone interact. energy: -0.006 local terms energy: -99.711177 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -346.083161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.083161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.327293 (E_RNA) where: Base-Base interactions energy: -232.955 where: short stacking energy: -101.562 Base-Backbone interact. energy: -0.080 local terms energy: -113.291821 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -30.533 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: 180 Temperature: 1.300000 Total energy: -340.525380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.525380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.433623 (E_RNA) where: Base-Base interactions energy: -226.293 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.037 local terms energy: -115.102855 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -32.340 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: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -329.749938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.749938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.979921 (E_RNA) where: Base-Base interactions energy: -230.992 where: short stacking energy: -97.981 Base-Backbone interact. energy: -0.580 local terms energy: -98.407918 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -30.995 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: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -394.110521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.110521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.361223 (E_RNA) where: Base-Base interactions energy: -267.129 where: short stacking energy: -115.030 Base-Backbone interact. energy: -0.004 local terms energy: -127.228269 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -380.074474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.074474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.491372 (E_RNA) where: Base-Base interactions energy: -260.403 where: short stacking energy: -120.934 Base-Backbone interact. energy: -0.350 local terms energy: -119.738825 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -32.999 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: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -378.150827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.150827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.171422 (E_RNA) where: Base-Base interactions energy: -260.974 where: short stacking energy: -112.429 Base-Backbone interact. energy: -1.341 local terms energy: -115.857065 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -370.446078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.446078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.604598 (E_RNA) where: Base-Base interactions energy: -245.584 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.055 local terms energy: -124.965479 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -365.274331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.274331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.600690 (E_RNA) where: Base-Base interactions energy: -253.712 where: short stacking energy: -122.203 Base-Backbone interact. energy: -0.049 local terms energy: -111.839388 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -33.727 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: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -349.012058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.012058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.089819 (E_RNA) where: Base-Base interactions energy: -234.142 where: short stacking energy: -98.483 Base-Backbone interact. energy: 0.131 local terms energy: -115.079509 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -29.344 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: 181 Temperature: 1.200000 Total energy: -344.683751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.683751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.778313 (E_RNA) where: Base-Base interactions energy: -245.146 where: short stacking energy: -103.049 Base-Backbone interact. energy: -0.652 local terms energy: -98.980814 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -360.856191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.856191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.937048 (E_RNA) where: Base-Base interactions energy: -246.628 where: short stacking energy: -106.208 Base-Backbone interact. energy: -1.127 local terms energy: -113.182070 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -32.929 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: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -319.156516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.156516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.644087 (E_RNA) where: Base-Base interactions energy: -216.944 where: short stacking energy: -95.190 Base-Backbone interact. energy: -0.003 local terms energy: -102.697364 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -29.533 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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -327.275570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.275570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.883337 (E_RNA) where: Base-Base interactions energy: -218.748 where: short stacking energy: -96.431 Base-Backbone interact. energy: -0.858 local terms energy: -108.277301 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -28.705 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: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -391.330829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.330829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.669678 (E_RNA) where: Base-Base interactions energy: -270.452 where: short stacking energy: -125.061 Base-Backbone interact. energy: -0.047 local terms energy: -121.170201 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -37.180 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: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -393.830528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.830528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.969842 (E_RNA) where: Base-Base interactions energy: -264.846 where: short stacking energy: -125.379 Base-Backbone interact. energy: -0.156 local terms energy: -128.967970 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -374.479735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.479735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.651253 (E_RNA) where: Base-Base interactions energy: -258.919 where: short stacking energy: -109.395 Base-Backbone interact. energy: -0.042 local terms energy: -115.690184 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -370.259022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.259022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.298868 (E_RNA) where: Base-Base interactions energy: -248.890 where: short stacking energy: -111.032 Base-Backbone interact. energy: -0.972 local terms energy: -120.437075 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -35.062 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: 182 Temperature: 1.100000 Total energy: -367.166066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.166066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.336163 (E_RNA) where: Base-Base interactions energy: -247.409 where: short stacking energy: -108.374 Base-Backbone interact. energy: -0.972 local terms energy: -118.955913 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -34.895 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: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -354.537937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.537937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.819736 (E_RNA) where: Base-Base interactions energy: -251.539 where: short stacking energy: -115.265 Base-Backbone interact. energy: -0.164 local terms energy: -103.116172 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -358.109524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.109524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.421796 (E_RNA) where: Base-Base interactions energy: -236.435 where: short stacking energy: -114.426 Base-Backbone interact. energy: 0.610 local terms energy: -122.597130 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -346.156162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.156162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.621155 (E_RNA) where: Base-Base interactions energy: -228.017 where: short stacking energy: -101.413 Base-Backbone interact. energy: -0.046 local terms energy: -118.557991 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -30.464 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: 182 Temperature: 1.300000 Total energy: -327.321690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.321690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.826045 (E_RNA) where: Base-Base interactions energy: -216.446 where: short stacking energy: -91.394 Base-Backbone interact. energy: -0.084 local terms energy: -111.296532 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -330.144517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.144517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.762116 (E_RNA) where: Base-Base interactions energy: -235.703 where: short stacking energy: -99.923 Base-Backbone interact. energy: -0.162 local terms energy: -94.896905 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -30.882 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: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -397.102460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.102460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.360839 (E_RNA) where: Base-Base interactions energy: -276.406 where: short stacking energy: -117.045 Base-Backbone interact. energy: -0.001 local terms energy: -120.953648 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -35.256 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: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -383.045674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.045674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.112599 (E_RNA) where: Base-Base interactions energy: -257.704 where: short stacking energy: -114.751 Base-Backbone interact. energy: -0.008 local terms energy: -125.400229 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -379.655466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.655466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.980788 (E_RNA) where: Base-Base interactions energy: -261.317 where: short stacking energy: -120.060 Base-Backbone interact. energy: -0.001 local terms energy: -118.662352 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -35.427 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: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -374.957382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.957382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.079095 (E_RNA) where: Base-Base interactions energy: -254.369 where: short stacking energy: -114.571 Base-Backbone interact. energy: 0.740 local terms energy: -121.450668 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -375.878412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.878412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.236580 (E_RNA) where: Base-Base interactions energy: -255.589 where: short stacking energy: -112.577 Base-Backbone interact. energy: 1.551 local terms energy: -122.198180 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -33.133 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -351.792432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.792432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.037235 (E_RNA) where: Base-Base interactions energy: -235.207 where: short stacking energy: -102.428 Base-Backbone interact. energy: -0.033 local terms energy: -116.796544 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -29.821 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -339.158694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.158694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.421930 (E_RNA) where: Base-Base interactions energy: -237.939 where: short stacking energy: -102.219 Base-Backbone interact. energy: 0.734 local terms energy: -102.216595 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -335.065024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.065024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.393741 (E_RNA) where: Base-Base interactions energy: -224.866 where: short stacking energy: -98.428 Base-Backbone interact. energy: -0.167 local terms energy: -110.361385 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -28.578 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: 183 Temperature: 1.300000 Total energy: -336.264336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.264336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.637475 (E_RNA) where: Base-Base interactions energy: -226.864 where: short stacking energy: -102.987 Base-Backbone interact. energy: -0.108 local terms energy: -109.665444 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -30.518 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: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -324.050416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.050416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.695608 (E_RNA) where: Base-Base interactions energy: -215.076 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.445 local terms energy: -109.175451 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -32.541 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: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -394.987244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.987244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.087745 (E_RNA) where: Base-Base interactions energy: -272.945 where: short stacking energy: -121.321 Base-Backbone interact. energy: -1.405 local terms energy: -120.737619 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -384.409288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.409288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.567289 (E_RNA) where: Base-Base interactions energy: -256.541 where: short stacking energy: -116.887 Base-Backbone interact. energy: -2.548 local terms energy: -125.477459 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -37.655 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: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -373.473040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.473040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.541506 (E_RNA) where: Base-Base interactions energy: -253.269 where: short stacking energy: -111.697 Base-Backbone interact. energy: -0.001 local terms energy: -120.271559 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -376.020178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.020178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.244877 (E_RNA) where: Base-Base interactions energy: -257.955 where: short stacking energy: -118.966 Base-Backbone interact. energy: -0.065 local terms energy: -118.225056 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -39.215 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: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -366.343452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.343452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.478176 (E_RNA) where: Base-Base interactions energy: -245.904 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.002 local terms energy: -120.571518 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -361.606907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.606907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.756892 (E_RNA) where: Base-Base interactions energy: -253.689 where: short stacking energy: -107.086 Base-Backbone interact. energy: -1.564 local terms energy: -106.503015 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -32.166 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: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -344.394375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.394375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.922830 (E_RNA) where: Base-Base interactions energy: -235.068 where: short stacking energy: -102.331 Base-Backbone interact. energy: -0.135 local terms energy: -109.720076 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -333.874855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.874855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.326461 (E_RNA) where: Base-Base interactions energy: -225.868 where: short stacking energy: -94.811 Base-Backbone interact. energy: -0.191 local terms energy: -108.267004 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -33.119 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: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -322.057682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.057682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.933915 (E_RNA) where: Base-Base interactions energy: -221.281 where: short stacking energy: -102.100 Base-Backbone interact. energy: -0.012 local terms energy: -104.640914 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -322.179801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.179801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.653273 (E_RNA) where: Base-Base interactions energy: -223.927 where: short stacking energy: -94.322 Base-Backbone interact. energy: -0.011 local terms energy: -98.715078 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -31.651 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: 185 Temperature: 0.900000 Total energy: -386.984895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.984895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.986154 (E_RNA) where: Base-Base interactions energy: -260.790 where: short stacking energy: -114.089 Base-Backbone interact. energy: -0.009 local terms energy: -126.187274 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -378.941717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.941717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.133999 (E_RNA) where: Base-Base interactions energy: -251.150 where: short stacking energy: -112.447 Base-Backbone interact. energy: -0.927 local terms energy: -127.056715 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -363.273256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.273256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.652953 (E_RNA) where: Base-Base interactions energy: -246.108 where: short stacking energy: -109.339 Base-Backbone interact. energy: -0.235 local terms energy: -117.310162 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -370.261413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.261413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.534093 (E_RNA) where: Base-Base interactions energy: -253.706 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.042 local terms energy: -116.785202 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -369.659598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.659598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.820918 (E_RNA) where: Base-Base interactions energy: -253.952 where: short stacking energy: -112.941 Base-Backbone interact. energy: -0.010 local terms energy: -115.859245 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -356.915129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.915129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.368703 (E_RNA) where: Base-Base interactions energy: -242.981 where: short stacking energy: -110.617 Base-Backbone interact. energy: -0.005 local terms energy: -114.382161 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -351.417302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.417302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.531302 (E_RNA) where: Base-Base interactions energy: -235.948 where: short stacking energy: -99.076 Base-Backbone interact. energy: -0.066 local terms energy: -115.517307 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -31.383 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: 185 Temperature: 1.250000 Total energy: -336.407016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.407016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.407409 (E_RNA) where: Base-Base interactions energy: -234.094 where: short stacking energy: -110.448 Base-Backbone interact. energy: -0.093 local terms energy: -102.220443 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -34.297 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: 185 Temperature: 1.300000 Total energy: -317.374731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.374731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.061729 (E_RNA) where: Base-Base interactions energy: -209.861 where: short stacking energy: -84.675 Base-Backbone interact. energy: -0.188 local terms energy: -108.012437 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -26.882 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: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -312.488312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.488312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.365145 (E_RNA) where: Base-Base interactions energy: -224.762 where: short stacking energy: -88.667 Base-Backbone interact. energy: -0.004 local terms energy: -88.598424 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -386.572723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.572723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.838649 (E_RNA) where: Base-Base interactions energy: -259.647 where: short stacking energy: -113.964 Base-Backbone interact. energy: -0.347 local terms energy: -126.844540 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -392.545982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.545982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.680145 (E_RNA) where: Base-Base interactions energy: -267.830 where: short stacking energy: -115.942 Base-Backbone interact. energy: -0.752 local terms energy: -124.098471 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -379.329957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.329957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.928525 (E_RNA) where: Base-Base interactions energy: -253.580 where: short stacking energy: -122.563 Base-Backbone interact. energy: -0.157 local terms energy: -126.191933 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -39.578 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -370.118570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.118570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.229688 (E_RNA) where: Base-Base interactions energy: -252.726 where: short stacking energy: -110.875 Base-Backbone interact. energy: -0.294 local terms energy: -117.208810 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -368.727096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.727096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.855938 (E_RNA) where: Base-Base interactions energy: -246.936 where: short stacking energy: -109.370 Base-Backbone interact. energy: -0.307 local terms energy: -121.612894 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -345.777842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.777842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.048730 (E_RNA) where: Base-Base interactions energy: -234.727 where: short stacking energy: -99.723 Base-Backbone interact. energy: -0.075 local terms energy: -111.246629 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -30.979 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -350.183059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.183059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.467478 (E_RNA) where: Base-Base interactions energy: -239.213 where: short stacking energy: -105.694 Base-Backbone interact. energy: -0.571 local terms energy: -110.682859 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -30.497 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: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -324.572645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.572645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.361478 (E_RNA) where: Base-Base interactions energy: -226.127 where: short stacking energy: -90.905 Base-Backbone interact. energy: 3.264 local terms energy: -102.498574 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -340.095463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.095463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.258191 (E_RNA) where: Base-Base interactions energy: -233.850 where: short stacking energy: -108.036 Base-Backbone interact. energy: -0.036 local terms energy: -106.372746 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -34.086 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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -315.996365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.996365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.315540 (E_RNA) where: Base-Base interactions energy: -223.322 where: short stacking energy: -89.579 Base-Backbone interact. energy: 0.098 local terms energy: -93.091780 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -381.328969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.328969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.547969 (E_RNA) where: Base-Base interactions energy: -260.662 where: short stacking energy: -115.806 Base-Backbone interact. energy: -0.033 local terms energy: -120.852903 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -30.372 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: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -390.192138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.192138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.395441 (E_RNA) where: Base-Base interactions energy: -263.476 where: short stacking energy: -121.298 Base-Backbone interact. energy: -0.340 local terms energy: -126.578595 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -386.658439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.658439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.836514 (E_RNA) where: Base-Base interactions energy: -263.114 where: short stacking energy: -124.448 Base-Backbone interact. energy: -0.051 local terms energy: -123.670955 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -38.504 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: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -375.915261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.915261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.980340 (E_RNA) where: Base-Base interactions energy: -254.777 where: short stacking energy: -111.468 Base-Backbone interact. energy: -0.108 local terms energy: -121.095331 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -358.519543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.519543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.618811 (E_RNA) where: Base-Base interactions energy: -246.464 where: short stacking energy: -103.495 Base-Backbone interact. energy: -0.186 local terms energy: -111.968578 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -31.847 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -350.180724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.180724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.583710 (E_RNA) where: Base-Base interactions energy: -241.016 where: short stacking energy: -110.173 Base-Backbone interact. energy: -0.036 local terms energy: -109.531750 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -32.359 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: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -348.630924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.630924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.815850 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -100.085 Base-Backbone interact. energy: -1.324 local terms energy: -114.147075 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -30.872 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: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -338.962622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.962622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.555348 (E_RNA) where: Base-Base interactions energy: -233.387 where: short stacking energy: -100.311 Base-Backbone interact. energy: -0.177 local terms energy: -105.991434 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -30.684 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: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -331.279221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.279221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.731919 (E_RNA) where: Base-Base interactions energy: -223.157 where: short stacking energy: -94.645 Base-Backbone interact. energy: -0.572 local terms energy: -108.002919 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -330.436400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.436400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.469425 (E_RNA) where: Base-Base interactions energy: -227.625 where: short stacking energy: -102.425 Base-Backbone interact. energy: -0.663 local terms energy: -102.181563 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -392.168110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.168110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.325970 (E_RNA) where: Base-Base interactions energy: -268.466 where: short stacking energy: -119.172 Base-Backbone interact. energy: -0.507 local terms energy: -123.353715 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -36.453 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: 188 Temperature: 0.950000 Total energy: -384.000026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.000026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.224943 (E_RNA) where: Base-Base interactions energy: -263.907 where: short stacking energy: -113.071 Base-Backbone interact. energy: -2.014 local terms energy: -118.303834 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -390.639830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.639830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.759677 (E_RNA) where: Base-Base interactions energy: -263.511 where: short stacking energy: -126.624 Base-Backbone interact. energy: -0.018 local terms energy: -127.230944 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -38.519 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: 188 Temperature: 1.050000 Total energy: -375.975110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.975110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.088698 (E_RNA) where: Base-Base interactions energy: -263.228 where: short stacking energy: -117.294 Base-Backbone interact. energy: -0.014 local terms energy: -112.846157 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -367.412603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.412603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.862362 (E_RNA) where: Base-Base interactions energy: -256.414 where: short stacking energy: -113.185 Base-Backbone interact. energy: -0.036 local terms energy: -111.412544 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -36.631 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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -362.325685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.325685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.352486 (E_RNA) where: Base-Base interactions energy: -249.610 where: short stacking energy: -110.666 Base-Backbone interact. energy: -0.001 local terms energy: -112.741361 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -30.947 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: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -345.202154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.202154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.621785 (E_RNA) where: Base-Base interactions energy: -236.396 where: short stacking energy: -107.152 Base-Backbone interact. energy: -0.097 local terms energy: -109.128502 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -341.612277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.612277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.917933 (E_RNA) where: Base-Base interactions energy: -231.418 where: short stacking energy: -106.618 Base-Backbone interact. energy: -0.057 local terms energy: -110.442441 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -34.692 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: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -341.712723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.712723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.873163 (E_RNA) where: Base-Base interactions energy: -231.822 where: short stacking energy: -111.652 Base-Backbone interact. energy: -0.047 local terms energy: -110.004087 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -33.536 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: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -313.449498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.449498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.572426 (E_RNA) where: Base-Base interactions energy: -208.990 where: short stacking energy: -88.439 Base-Backbone interact. energy: -0.138 local terms energy: -104.444478 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -388.151983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.151983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.249533 (E_RNA) where: Base-Base interactions energy: -263.292 where: short stacking energy: -122.344 Base-Backbone interact. energy: -0.436 local terms energy: -124.521631 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -38.095 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -390.413917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.413917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.598485 (E_RNA) where: Base-Base interactions energy: -260.639 where: short stacking energy: -118.425 Base-Backbone interact. energy: -0.708 local terms energy: -129.251821 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -376.548121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.548121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.688603 (E_RNA) where: Base-Base interactions energy: -256.974 where: short stacking energy: -122.681 Base-Backbone interact. energy: -0.005 local terms energy: -119.709353 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -364.458018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.458018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.502356 (E_RNA) where: Base-Base interactions energy: -259.071 where: short stacking energy: -114.788 Base-Backbone interact. energy: -0.574 local terms energy: -104.856967 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -32.040 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: 189 Temperature: 1.100000 Total energy: -366.674655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.674655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.255501 (E_RNA) where: Base-Base interactions energy: -257.245 where: short stacking energy: -114.728 Base-Backbone interact. energy: -0.003 local terms energy: -110.007416 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -35.033 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: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -363.945246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.945246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.073987 (E_RNA) where: Base-Base interactions energy: -254.910 where: short stacking energy: -119.422 Base-Backbone interact. energy: -0.879 local terms energy: -108.285525 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -37.650 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: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -331.896197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.896197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.523591 (E_RNA) where: Base-Base interactions energy: -226.444 where: short stacking energy: -99.649 Base-Backbone interact. energy: 1.018 local terms energy: -107.097205 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -27.588 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: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -344.584251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.584251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.772862 (E_RNA) where: Base-Base interactions energy: -230.401 where: short stacking energy: -105.384 Base-Backbone interact. energy: -0.297 local terms energy: -114.074623 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -30.036 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: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -339.353417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.353417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.418745 (E_RNA) where: Base-Base interactions energy: -234.557 where: short stacking energy: -104.531 Base-Backbone interact. energy: -0.160 local terms energy: -104.701376 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -315.141194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.141194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.433181 (E_RNA) where: Base-Base interactions energy: -210.442 where: short stacking energy: -91.802 Base-Backbone interact. energy: -0.446 local terms energy: -104.545083 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -393.174017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.174017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.333561 (E_RNA) where: Base-Base interactions energy: -265.720 where: short stacking energy: -121.897 Base-Backbone interact. energy: -0.011 local terms energy: -127.602714 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -37.476 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: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -366.614683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.614683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.260541 (E_RNA) where: Base-Base interactions energy: -250.681 where: short stacking energy: -103.614 Base-Backbone interact. energy: -0.126 local terms energy: -116.453588 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -31.351 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: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -379.439904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.439904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.510479 (E_RNA) where: Base-Base interactions energy: -267.450 where: short stacking energy: -113.680 Base-Backbone interact. energy: -0.005 local terms energy: -112.054702 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -369.373097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.373097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.539055 (E_RNA) where: Base-Base interactions energy: -252.098 where: short stacking energy: -109.033 Base-Backbone interact. energy: -0.070 local terms energy: -117.371220 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -359.597037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.597037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.709380 (E_RNA) where: Base-Base interactions energy: -244.447 where: short stacking energy: -112.112 Base-Backbone interact. energy: -0.579 local terms energy: -114.683954 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -34.672 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: 190 Temperature: 1.150000 Total energy: -354.671878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.671878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.809075 (E_RNA) where: Base-Base interactions energy: -238.052 where: short stacking energy: -103.536 Base-Backbone interact. energy: -0.847 local terms energy: -115.910525 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -31.796 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: 190 Temperature: 1.200000 Total energy: -358.505471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.505471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.760360 (E_RNA) where: Base-Base interactions energy: -247.055 where: short stacking energy: -107.883 Base-Backbone interact. energy: -0.092 local terms energy: -111.614162 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -30.631 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: 190 Temperature: 1.250000 Total energy: -335.826552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.826552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.912553 (E_RNA) where: Base-Base interactions energy: -238.288 where: short stacking energy: -96.485 Base-Backbone interact. energy: -0.170 local terms energy: -97.454163 where: bonds (distance) C4'-P energy: -7.106 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -333.347048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.347048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.722601 (E_RNA) where: Base-Base interactions energy: -219.748 where: short stacking energy: -95.953 Base-Backbone interact. energy: -0.357 local terms energy: -113.617625 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -327.372867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.372867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.531287 (E_RNA) where: Base-Base interactions energy: -230.898 where: short stacking energy: -101.086 Base-Backbone interact. energy: -0.003 local terms energy: -96.630358 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -33.415 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: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -391.391286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.391286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.542375 (E_RNA) where: Base-Base interactions energy: -265.806 where: short stacking energy: -122.296 Base-Backbone interact. energy: 0.026 local terms energy: -125.762835 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -38.092 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -385.823888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.823888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.009783 (E_RNA) where: Base-Base interactions energy: -260.542 where: short stacking energy: -113.724 Base-Backbone interact. energy: 0.743 local terms energy: -126.210755 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -374.893573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.893573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.218214 (E_RNA) where: Base-Base interactions energy: -261.889 where: short stacking energy: -114.180 Base-Backbone interact. energy: -0.002 local terms energy: -113.327700 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -34.543 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: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -384.259704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.259704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.799419 (E_RNA) where: Base-Base interactions energy: -261.763 where: short stacking energy: -115.271 Base-Backbone interact. energy: -0.094 local terms energy: -122.942291 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -38.420 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: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -356.610694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.610694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.898204 (E_RNA) where: Base-Base interactions energy: -239.655 where: short stacking energy: -104.752 Base-Backbone interact. energy: -0.716 local terms energy: -116.527597 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -356.212922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.212922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.746944 (E_RNA) where: Base-Base interactions energy: -248.084 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.003 local terms energy: -108.659603 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -33.388 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -358.385549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.385549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.872201 (E_RNA) where: Base-Base interactions energy: -235.587 where: short stacking energy: -109.278 Base-Backbone interact. energy: -0.006 local terms energy: -123.280024 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -36.500 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: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -336.549454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.549454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.565586 (E_RNA) where: Base-Base interactions energy: -234.545 where: short stacking energy: -95.605 Base-Backbone interact. energy: -1.086 local terms energy: -100.935207 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -306.513372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.513372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.045155 (E_RNA) where: Base-Base interactions energy: -211.303 where: short stacking energy: -94.302 Base-Backbone interact. energy: -0.031 local terms energy: -95.710746 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -27.036 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: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -291.054149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.054149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.222952 (E_RNA) where: Base-Base interactions energy: -202.665 where: short stacking energy: -84.608 Base-Backbone interact. energy: -0.195 local terms energy: -89.363282 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -400.592345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.592345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.705753 (E_RNA) where: Base-Base interactions energy: -280.924 where: short stacking energy: -131.070 Base-Backbone interact. energy: -0.050 local terms energy: -119.732466 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -385.952798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.952798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.123495 (E_RNA) where: Base-Base interactions energy: -257.738 where: short stacking energy: -115.173 Base-Backbone interact. energy: -0.020 local terms energy: -128.365531 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -385.597662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.597662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.775888 (E_RNA) where: Base-Base interactions energy: -263.820 where: short stacking energy: -118.142 Base-Backbone interact. energy: -0.942 local terms energy: -121.014162 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -37.038 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -384.519592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.519592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.695643 (E_RNA) where: Base-Base interactions energy: -263.843 where: short stacking energy: -124.061 Base-Backbone interact. energy: -0.017 local terms energy: -120.836314 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -368.534988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.534988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.689531 (E_RNA) where: Base-Base interactions energy: -251.323 where: short stacking energy: -112.666 Base-Backbone interact. energy: -0.348 local terms energy: -117.018744 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -349.603059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.603059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.919739 (E_RNA) where: Base-Base interactions energy: -246.444 where: short stacking energy: -101.477 Base-Backbone interact. energy: -0.183 local terms energy: -103.292761 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -28.780 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: 192 Temperature: 1.200000 Total energy: -352.589756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.589756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.800837 (E_RNA) where: Base-Base interactions energy: -249.839 where: short stacking energy: -112.226 Base-Backbone interact. energy: 1.590 local terms energy: -104.551762 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -34.464 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -326.737749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.737749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.536730 (E_RNA) where: Base-Base interactions energy: -228.353 where: short stacking energy: -97.429 Base-Backbone interact. energy: -0.082 local terms energy: -99.101756 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -29.840 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -329.278108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.278108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.742804 (E_RNA) where: Base-Base interactions energy: -223.398 where: short stacking energy: -101.035 Base-Backbone interact. energy: -0.122 local terms energy: -106.222862 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -30.908 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: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -332.035652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.035652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.140164 (E_RNA) where: Base-Base interactions energy: -235.468 where: short stacking energy: -102.293 Base-Backbone interact. energy: -0.097 local terms energy: -96.574869 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -27.827 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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -403.708971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.708971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.763995 (E_RNA) where: Base-Base interactions energy: -275.892 where: short stacking energy: -121.204 Base-Backbone interact. energy: -0.283 local terms energy: -127.588934 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -34.759 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: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -385.931087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.931087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.347307 (E_RNA) where: Base-Base interactions energy: -259.055 where: short stacking energy: -112.287 Base-Backbone interact. energy: -0.089 local terms energy: -127.203918 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -379.475092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.475092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.800149 (E_RNA) where: Base-Base interactions energy: -266.297 where: short stacking energy: -119.647 Base-Backbone interact. energy: -0.050 local terms energy: -113.452947 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -33.456 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -372.345509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.345509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.463432 (E_RNA) where: Base-Base interactions energy: -256.415 where: short stacking energy: -113.037 Base-Backbone interact. energy: -0.579 local terms energy: -115.468889 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -355.612783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.612783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.031189 (E_RNA) where: Base-Base interactions energy: -239.971 where: short stacking energy: -109.094 Base-Backbone interact. energy: -0.402 local terms energy: -115.657987 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -34.378 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -343.641352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.641352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.937446 (E_RNA) where: Base-Base interactions energy: -232.604 where: short stacking energy: -101.906 Base-Backbone interact. energy: -0.054 local terms energy: -111.278656 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -33.821 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: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -351.376376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.376376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.962440 (E_RNA) where: Base-Base interactions energy: -233.453 where: short stacking energy: -104.578 Base-Backbone interact. energy: -0.575 local terms energy: -117.935213 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -34.358 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: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -321.490131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.490131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.698083 (E_RNA) where: Base-Base interactions energy: -217.959 where: short stacking energy: -92.767 Base-Backbone interact. energy: 1.373 local terms energy: -105.112014 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -324.105326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.105326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.313087 (E_RNA) where: Base-Base interactions energy: -217.273 where: short stacking energy: -88.826 Base-Backbone interact. energy: -0.164 local terms energy: -106.876241 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -328.298145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.298145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.547130 (E_RNA) where: Base-Base interactions energy: -228.107 where: short stacking energy: -96.217 Base-Backbone interact. energy: -0.682 local terms energy: -99.757883 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -396.733439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.733439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.844856 (E_RNA) where: Base-Base interactions energy: -271.424 where: short stacking energy: -118.770 Base-Backbone interact. energy: -0.001 local terms energy: -125.419900 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -387.287857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.287857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.485376 (E_RNA) where: Base-Base interactions energy: -265.813 where: short stacking energy: -117.335 Base-Backbone interact. energy: -0.174 local terms energy: -121.498980 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -36.266 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -376.980408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.980408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.048257 (E_RNA) where: Base-Base interactions energy: -262.155 where: short stacking energy: -109.352 Base-Backbone interact. energy: -0.062 local terms energy: -114.831605 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -358.159421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.159421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.280580 (E_RNA) where: Base-Base interactions energy: -247.989 where: short stacking energy: -109.927 Base-Backbone interact. energy: -0.270 local terms energy: -110.022489 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -32.061 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: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -362.632005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.632005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.765451 (E_RNA) where: Base-Base interactions energy: -248.330 where: short stacking energy: -112.529 Base-Backbone interact. energy: 0.046 local terms energy: -114.481891 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -361.053923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.053923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.313517 (E_RNA) where: Base-Base interactions energy: -243.152 where: short stacking energy: -113.317 Base-Backbone interact. energy: -0.765 local terms energy: -117.396804 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -360.775531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.775531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.797020 (E_RNA) where: Base-Base interactions energy: -253.884 where: short stacking energy: -113.209 Base-Backbone interact. energy: 0.347 local terms energy: -107.260655 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -33.780 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: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -344.735290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.735290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.886570 (E_RNA) where: Base-Base interactions energy: -239.968 where: short stacking energy: -109.574 Base-Backbone interact. energy: -0.647 local terms energy: -104.272180 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -33.064 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: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -344.792456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.792456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.930350 (E_RNA) where: Base-Base interactions energy: -237.501 where: short stacking energy: -104.292 Base-Backbone interact. energy: -0.287 local terms energy: -107.141908 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -31.619 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: 194 Temperature: 1.350000 Total energy: -325.588767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.588767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.594342 (E_RNA) where: Base-Base interactions energy: -217.657 where: short stacking energy: -91.002 Base-Backbone interact. energy: -1.168 local terms energy: -106.769557 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -391.387682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.387682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.613502 (E_RNA) where: Base-Base interactions energy: -269.368 where: short stacking energy: -125.300 Base-Backbone interact. energy: -0.140 local terms energy: -122.105371 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -380.673404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.673404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.487717 (E_RNA) where: Base-Base interactions energy: -263.638 where: short stacking energy: -107.952 Base-Backbone interact. energy: -0.074 local terms energy: -117.775643 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -34.751 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: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -373.580206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.580206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.174878 (E_RNA) where: Base-Base interactions energy: -255.730 where: short stacking energy: -111.140 Base-Backbone interact. energy: -1.202 local terms energy: -117.242971 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -373.662604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.662604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.864045 (E_RNA) where: Base-Base interactions energy: -258.354 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.001 local terms energy: -115.509237 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -378.331808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.331808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.394763 (E_RNA) where: Base-Base interactions energy: -263.764 where: short stacking energy: -118.349 Base-Backbone interact. energy: -0.233 local terms energy: -114.397877 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -353.351263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.351263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.896895 (E_RNA) where: Base-Base interactions energy: -242.470 where: short stacking energy: -106.223 Base-Backbone interact. energy: 0.261 local terms energy: -111.687849 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -32.678 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: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -359.563127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.563127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.755486 (E_RNA) where: Base-Base interactions energy: -237.976 where: short stacking energy: -104.660 Base-Backbone interact. energy: -0.831 local terms energy: -120.948663 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -339.714533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.714533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.920683 (E_RNA) where: Base-Base interactions energy: -230.858 where: short stacking energy: -96.022 Base-Backbone interact. energy: -0.146 local terms energy: -108.916402 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -338.524320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.524320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.825327 (E_RNA) where: Base-Base interactions energy: -237.364 where: short stacking energy: -103.619 Base-Backbone interact. energy: 0.103 local terms energy: -101.564272 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -320.025597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.025597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.309698 (E_RNA) where: Base-Base interactions energy: -223.441 where: short stacking energy: -93.200 Base-Backbone interact. energy: -0.169 local terms energy: -96.699495 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -388.974169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.974169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.008675 (E_RNA) where: Base-Base interactions energy: -266.611 where: short stacking energy: -105.339 Base-Backbone interact. energy: -0.949 local terms energy: -121.448311 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -395.589862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.589862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.744548 (E_RNA) where: Base-Base interactions energy: -277.662 where: short stacking energy: -128.256 Base-Backbone interact. energy: -0.001 local terms energy: -118.081687 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -375.241246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.241246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.305590 (E_RNA) where: Base-Base interactions energy: -254.240 where: short stacking energy: -116.291 Base-Backbone interact. energy: -0.001 local terms energy: -121.064119 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -38.466 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: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -367.605052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.605052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.648529 (E_RNA) where: Base-Base interactions energy: -257.852 where: short stacking energy: -115.201 Base-Backbone interact. energy: -0.014 local terms energy: -109.782796 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -36.137 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: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -368.886158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.886158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.187570 (E_RNA) where: Base-Base interactions energy: -251.180 where: short stacking energy: -113.909 Base-Backbone interact. energy: -1.001 local terms energy: -117.006956 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -365.651583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.651583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.861485 (E_RNA) where: Base-Base interactions energy: -249.434 where: short stacking energy: -112.764 Base-Backbone interact. energy: -0.096 local terms energy: -116.331650 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -35.499 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: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -352.873425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.873425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.418936 (E_RNA) where: Base-Base interactions energy: -232.510 where: short stacking energy: -101.710 Base-Backbone interact. energy: -0.083 local terms energy: -120.826700 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -34.023 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -344.891982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.891982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.262071 (E_RNA) where: Base-Base interactions energy: -227.445 where: short stacking energy: -104.634 Base-Backbone interact. energy: -0.646 local terms energy: -117.171037 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -34.395 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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -326.225379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.225379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.524576 (E_RNA) where: Base-Base interactions energy: -229.569 where: short stacking energy: -98.846 Base-Backbone interact. energy: -0.042 local terms energy: -96.913045 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -322.580397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.580397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.091340 (E_RNA) where: Base-Base interactions energy: -224.007 where: short stacking energy: -94.703 Base-Backbone interact. energy: -0.087 local terms energy: -98.997182 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -389.760793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.760793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.857395 (E_RNA) where: Base-Base interactions energy: -260.050 where: short stacking energy: -118.303 Base-Backbone interact. energy: -0.407 local terms energy: -129.400008 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -385.290795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.290795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.505950 (E_RNA) where: Base-Base interactions energy: -260.380 where: short stacking energy: -120.797 Base-Backbone interact. energy: -0.028 local terms energy: -125.097503 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -379.426397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.426397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.622929 (E_RNA) where: Base-Base interactions energy: -253.964 where: short stacking energy: -118.678 Base-Backbone interact. energy: -1.372 local terms energy: -124.287034 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -371.786603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.786603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.031122 (E_RNA) where: Base-Base interactions energy: -261.699 where: short stacking energy: -117.946 Base-Backbone interact. energy: -0.590 local terms energy: -109.742765 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -36.159 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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -366.833366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.833366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.152365 (E_RNA) where: Base-Base interactions energy: -245.293 where: short stacking energy: -105.692 Base-Backbone interact. energy: -0.885 local terms energy: -120.974775 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -364.958140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.958140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.973040 (E_RNA) where: Base-Base interactions energy: -256.273 where: short stacking energy: -112.755 Base-Backbone interact. energy: -0.199 local terms energy: -108.500902 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -343.989036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.989036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.419148 (E_RNA) where: Base-Base interactions energy: -235.547 where: short stacking energy: -104.332 Base-Backbone interact. energy: 0.111 local terms energy: -108.983292 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -331.174797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.174797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.654648 (E_RNA) where: Base-Base interactions energy: -233.504 where: short stacking energy: -105.828 Base-Backbone interact. energy: 0.109 local terms energy: -98.259085 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -32.072 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: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -306.428741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.428741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.933567 (E_RNA) where: Base-Base interactions energy: -206.477 where: short stacking energy: -89.717 Base-Backbone interact. energy: -0.265 local terms energy: -100.191980 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -22.362 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: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -326.087669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.087669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.597190 (E_RNA) where: Base-Base interactions energy: -228.471 where: short stacking energy: -105.836 Base-Backbone interact. energy: -0.011 local terms energy: -98.114995 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -391.466276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.466276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.466276 (E_RNA) where: Base-Base interactions energy: -263.010 where: short stacking energy: -115.255 Base-Backbone interact. energy: -0.005 local terms energy: -128.451755 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -36.177 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: 198 Temperature: 0.950000 Total energy: -381.375379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.375379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.776812 (E_RNA) where: Base-Base interactions energy: -256.019 where: short stacking energy: -108.294 Base-Backbone interact. energy: -0.013 local terms energy: -125.744305 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -34.738 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: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -386.552847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.552847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.674571 (E_RNA) where: Base-Base interactions energy: -262.980 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.793 local terms energy: -122.901817 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -374.041395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.041395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.438437 (E_RNA) where: Base-Base interactions energy: -244.539 where: short stacking energy: -111.147 Base-Backbone interact. energy: -0.001 local terms energy: -129.898557 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -361.776519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.776519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.120216 (E_RNA) where: Base-Base interactions energy: -242.947 where: short stacking energy: -104.081 Base-Backbone interact. energy: 0.384 local terms energy: -119.557455 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -358.786862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.786862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.854581 (E_RNA) where: Base-Base interactions energy: -244.706 where: short stacking energy: -102.984 Base-Backbone interact. energy: -0.187 local terms energy: -113.960805 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -31.773 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: 198 Temperature: 1.200000 Total energy: -346.409600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.409600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.754387 (E_RNA) where: Base-Base interactions energy: -231.582 where: short stacking energy: -106.864 Base-Backbone interact. energy: -0.046 local terms energy: -115.126307 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -329.484115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.484115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.980435 (E_RNA) where: Base-Base interactions energy: -227.598 where: short stacking energy: -103.798 Base-Backbone interact. energy: 0.606 local terms energy: -102.988036 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -30.847 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: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -330.765246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.765246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.987437 (E_RNA) where: Base-Base interactions energy: -219.567 where: short stacking energy: -92.540 Base-Backbone interact. energy: 0.768 local terms energy: -112.188243 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -290.621204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.621204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.735331 (E_RNA) where: Base-Base interactions energy: -197.971 where: short stacking energy: -85.599 Base-Backbone interact. energy: -0.273 local terms energy: -93.490890 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -387.377357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.377357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.644987 (E_RNA) where: Base-Base interactions energy: -262.371 where: short stacking energy: -117.920 Base-Backbone interact. energy: -0.540 local terms energy: -124.734525 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -382.947105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.947105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.955290 (E_RNA) where: Base-Base interactions energy: -255.955 where: short stacking energy: -116.710 Base-Backbone interact. energy: -0.449 local terms energy: -126.551241 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -372.498187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.498187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.866399 (E_RNA) where: Base-Base interactions energy: -253.442 where: short stacking energy: -112.282 Base-Backbone interact. energy: -0.968 local terms energy: -118.455496 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -34.970 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: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -381.497054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.497054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.719139 (E_RNA) where: Base-Base interactions energy: -262.797 where: short stacking energy: -119.039 Base-Backbone interact. energy: -0.058 local terms energy: -118.863802 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -37.271 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: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -362.348289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.348289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.454935 (E_RNA) where: Base-Base interactions energy: -250.706 where: short stacking energy: -107.561 Base-Backbone interact. energy: -1.061 local terms energy: -110.688065 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -355.687617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.687617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.210380 (E_RNA) where: Base-Base interactions energy: -240.689 where: short stacking energy: -109.402 Base-Backbone interact. energy: -0.005 local terms energy: -115.516377 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -32.894 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -350.482716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.482716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.042048 (E_RNA) where: Base-Base interactions energy: -240.106 where: short stacking energy: -112.593 Base-Backbone interact. energy: -0.132 local terms energy: -110.803917 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -31.375 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: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -325.660901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.660901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.088293 (E_RNA) where: Base-Base interactions energy: -220.032 where: short stacking energy: -95.877 Base-Backbone interact. energy: -0.620 local terms energy: -105.436045 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -314.417066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.417066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.560414 (E_RNA) where: Base-Base interactions energy: -210.071 where: short stacking energy: -89.647 Base-Backbone interact. energy: -0.096 local terms energy: -104.393212 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -335.989325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.989325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.712919 (E_RNA) where: Base-Base interactions energy: -235.251 where: short stacking energy: -104.531 Base-Backbone interact. energy: -1.031 local terms energy: -100.430256 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -393.803877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.803877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.907160 (E_RNA) where: Base-Base interactions energy: -272.112 where: short stacking energy: -119.944 Base-Backbone interact. energy: -0.245 local terms energy: -121.549834 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -35.273 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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -387.496485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.496485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.684009 (E_RNA) where: Base-Base interactions energy: -267.526 where: short stacking energy: -116.172 Base-Backbone interact. energy: -0.039 local terms energy: -120.118874 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -373.160991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.160991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.355090 (E_RNA) where: Base-Base interactions energy: -255.539 where: short stacking energy: -106.626 Base-Backbone interact. energy: -0.160 local terms energy: -117.656157 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -365.167480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.167480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.405804 (E_RNA) where: Base-Base interactions energy: -246.967 where: short stacking energy: -103.324 Base-Backbone interact. energy: -0.007 local terms energy: -118.432132 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -367.500106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.500106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.519237 (E_RNA) where: Base-Base interactions energy: -247.865 where: short stacking energy: -113.105 Base-Backbone interact. energy: -0.024 local terms energy: -119.630635 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -355.845201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.845201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.114916 (E_RNA) where: Base-Base interactions energy: -242.581 where: short stacking energy: -103.345 Base-Backbone interact. energy: -0.305 local terms energy: -113.228362 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -338.115710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.115710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.846778 (E_RNA) where: Base-Base interactions energy: -228.665 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.023 local terms energy: -110.158648 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -340.719909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.719909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.787689 (E_RNA) where: Base-Base interactions energy: -238.008 where: short stacking energy: -100.249 Base-Backbone interact. energy: -0.586 local terms energy: -102.193067 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -334.246539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.246539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.940425 (E_RNA) where: Base-Base interactions energy: -218.407 where: short stacking energy: -97.835 Base-Backbone interact. energy: -0.018 local terms energy: -116.515393 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -32.373 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -328.517693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.517693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.622572 (E_RNA) where: Base-Base interactions energy: -219.574 where: short stacking energy: -91.787 Base-Backbone interact. energy: -0.001 local terms energy: -109.047144 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -31.308 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: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -387.773481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.773481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.127785 (E_RNA) where: Base-Base interactions energy: -260.756 where: short stacking energy: -113.000 Base-Backbone interact. energy: -0.415 local terms energy: -126.957599 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -390.900707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.900707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.917907 (E_RNA) where: Base-Base interactions energy: -260.595 where: short stacking energy: -122.698 Base-Backbone interact. energy: -0.006 local terms energy: -130.316052 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -374.297417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.297417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.376401 (E_RNA) where: Base-Base interactions energy: -257.764 where: short stacking energy: -114.820 Base-Backbone interact. energy: 0.813 local terms energy: -117.425057 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -376.630603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.630603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.707456 (E_RNA) where: Base-Base interactions energy: -254.306 where: short stacking energy: -119.522 Base-Backbone interact. energy: -0.008 local terms energy: -122.393539 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -35.654 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: 201 Temperature: 1.100000 Total energy: -374.760460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.760460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.961099 (E_RNA) where: Base-Base interactions energy: -255.042 where: short stacking energy: -117.781 Base-Backbone interact. energy: -1.408 local terms energy: -118.510540 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -360.209102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.209102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.286145 (E_RNA) where: Base-Base interactions energy: -246.399 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.066 local terms energy: -113.821223 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -37.628 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: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -332.624541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.624541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.860305 (E_RNA) where: Base-Base interactions energy: -221.905 where: short stacking energy: -98.593 Base-Backbone interact. energy: -0.385 local terms energy: -110.569346 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -341.234550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.234550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.324501 (E_RNA) where: Base-Base interactions energy: -229.253 where: short stacking energy: -93.053 Base-Backbone interact. energy: -0.576 local terms energy: -111.495158 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -33.155 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: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -334.161094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.161094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.856154 (E_RNA) where: Base-Base interactions energy: -236.756 where: short stacking energy: -109.561 Base-Backbone interact. energy: -1.154 local terms energy: -96.946465 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -33.957 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: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -330.371936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.371936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.939333 (E_RNA) where: Base-Base interactions energy: -216.438 where: short stacking energy: -98.644 Base-Backbone interact. energy: -0.413 local terms energy: -114.088487 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -32.362 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: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -393.984324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.984324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.138755 (E_RNA) where: Base-Base interactions energy: -272.482 where: short stacking energy: -123.573 Base-Backbone interact. energy: -0.015 local terms energy: -121.642028 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -385.078991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.078991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.210186 (E_RNA) where: Base-Base interactions energy: -260.471 where: short stacking energy: -114.872 Base-Backbone interact. energy: -0.003 local terms energy: -124.736153 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -379.343249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.343249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.609569 (E_RNA) where: Base-Base interactions energy: -254.827 where: short stacking energy: -116.155 Base-Backbone interact. energy: -0.280 local terms energy: -124.501873 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -368.087266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.087266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.163019 (E_RNA) where: Base-Base interactions energy: -251.665 where: short stacking energy: -111.989 Base-Backbone interact. energy: -0.008 local terms energy: -116.489483 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -352.697680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.697680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.043553 (E_RNA) where: Base-Base interactions energy: -237.197 where: short stacking energy: -111.114 Base-Backbone interact. energy: -0.102 local terms energy: -115.744612 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -363.927582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.927582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.077540 (E_RNA) where: Base-Base interactions energy: -251.705 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.170 local terms energy: -112.202736 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -31.769 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -350.596586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.596586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.698784 (E_RNA) where: Base-Base interactions energy: -238.112 where: short stacking energy: -93.481 Base-Backbone interact. energy: -0.551 local terms energy: -112.035465 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -336.205005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.205005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.314458 (E_RNA) where: Base-Base interactions energy: -235.830 where: short stacking energy: -99.594 Base-Backbone interact. energy: -0.063 local terms energy: -100.421659 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -32.194 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: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -338.487290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.487290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.591438 (E_RNA) where: Base-Base interactions energy: -234.457 where: short stacking energy: -94.546 Base-Backbone interact. energy: -0.106 local terms energy: -104.028695 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -31.234 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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -320.684690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.684690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.775091 (E_RNA) where: Base-Base interactions energy: -208.819 where: short stacking energy: -90.165 Base-Backbone interact. energy: -0.054 local terms energy: -111.901756 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -389.557990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.557990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.938158 (E_RNA) where: Base-Base interactions energy: -271.704 where: short stacking energy: -125.260 Base-Backbone interact. energy: -0.094 local terms energy: -118.140111 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -36.627 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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -384.097875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.097875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.201925 (E_RNA) where: Base-Base interactions energy: -261.627 where: short stacking energy: -122.325 Base-Backbone interact. energy: -1.068 local terms energy: -121.506660 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -375.540944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.540944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.610409 (E_RNA) where: Base-Base interactions energy: -260.352 where: short stacking energy: -115.036 Base-Backbone interact. energy: -0.001 local terms energy: -115.256750 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -370.483253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.483253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.597477 (E_RNA) where: Base-Base interactions energy: -256.799 where: short stacking energy: -112.792 Base-Backbone interact. energy: 0.782 local terms energy: -114.580622 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -33.968 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -360.823593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.823593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.847070 (E_RNA) where: Base-Base interactions energy: -246.824 where: short stacking energy: -111.629 Base-Backbone interact. energy: 0.186 local terms energy: -114.208725 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -32.306 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: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -359.402515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.402515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.030340 (E_RNA) where: Base-Base interactions energy: -248.009 where: short stacking energy: -109.826 Base-Backbone interact. energy: 1.032 local terms energy: -113.053369 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -31.039 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: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -355.571953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.571953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.770576 (E_RNA) where: Base-Base interactions energy: -238.992 where: short stacking energy: -110.956 Base-Backbone interact. energy: -0.005 local terms energy: -116.773850 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -33.658 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: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -351.220863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.220863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.258901 (E_RNA) where: Base-Base interactions energy: -240.649 where: short stacking energy: -102.009 Base-Backbone interact. energy: 0.296 local terms energy: -110.906089 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -32.782 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: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -344.537462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.537462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.730731 (E_RNA) where: Base-Base interactions energy: -239.438 where: short stacking energy: -101.672 Base-Backbone interact. energy: -0.004 local terms energy: -105.287971 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -32.746 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: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -318.230923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.230923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.350293 (E_RNA) where: Base-Base interactions energy: -222.876 where: short stacking energy: -99.137 Base-Backbone interact. energy: -1.063 local terms energy: -94.411210 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -11.135 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -32.559 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: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -397.844056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.844056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.915310 (E_RNA) where: Base-Base interactions energy: -274.403 where: short stacking energy: -130.908 Base-Backbone interact. energy: -0.789 local terms energy: -122.723751 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -38.006 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: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -387.976366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.976366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.033550 (E_RNA) where: Base-Base interactions energy: -265.952 where: short stacking energy: -123.405 Base-Backbone interact. energy: -0.471 local terms energy: -121.610998 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -38.379 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -399.411032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.411032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.530531 (E_RNA) where: Base-Base interactions energy: -269.416 where: short stacking energy: -125.755 Base-Backbone interact. energy: -0.853 local terms energy: -129.261336 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -381.341803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.341803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.380972 (E_RNA) where: Base-Base interactions energy: -268.957 where: short stacking energy: -118.997 Base-Backbone interact. energy: -0.001 local terms energy: -112.422894 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -366.847407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.847407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.194790 (E_RNA) where: Base-Base interactions energy: -258.011 where: short stacking energy: -122.279 Base-Backbone interact. energy: -0.002 local terms energy: -109.181985 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -30.425 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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -368.041321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.041321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.253375 (E_RNA) where: Base-Base interactions energy: -248.900 where: short stacking energy: -110.287 Base-Backbone interact. energy: -0.057 local terms energy: -119.296800 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -33.617 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: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -358.537739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.537739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.654670 (E_RNA) where: Base-Base interactions energy: -247.508 where: short stacking energy: -105.490 Base-Backbone interact. energy: -0.128 local terms energy: -111.018117 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -316.437406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.437406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.685815 (E_RNA) where: Base-Base interactions energy: -205.278 where: short stacking energy: -80.156 Base-Backbone interact. energy: -0.387 local terms energy: -111.020569 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -329.203197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.203197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.538891 (E_RNA) where: Base-Base interactions energy: -232.990 where: short stacking energy: -96.044 Base-Backbone interact. energy: -0.022 local terms energy: -96.526336 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -322.929024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.929024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.091884 (E_RNA) where: Base-Base interactions energy: -220.801 where: short stacking energy: -96.076 Base-Backbone interact. energy: -0.007 local terms energy: -102.283254 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -396.466197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.466197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.680919 (E_RNA) where: Base-Base interactions energy: -263.791 where: short stacking energy: -119.963 Base-Backbone interact. energy: -0.006 local terms energy: -132.883674 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -384.123106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.123106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.153887 (E_RNA) where: Base-Base interactions energy: -260.059 where: short stacking energy: -118.121 Base-Backbone interact. energy: -0.197 local terms energy: -123.897263 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -374.494243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.494243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.494243 (E_RNA) where: Base-Base interactions energy: -248.526 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.013 local terms energy: -125.954739 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -365.747006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.747006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.191782 (E_RNA) where: Base-Base interactions energy: -244.982 where: short stacking energy: -108.978 Base-Backbone interact. energy: 0.168 local terms energy: -121.377023 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -31.250 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -366.959222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.959222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.053539 (E_RNA) where: Base-Base interactions energy: -249.740 where: short stacking energy: -104.947 Base-Backbone interact. energy: 0.466 local terms energy: -117.780427 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -343.058536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.058536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.457273 (E_RNA) where: Base-Base interactions energy: -242.901 where: short stacking energy: -105.038 Base-Backbone interact. energy: -0.115 local terms energy: -100.441217 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -349.398008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.398008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.173850 (E_RNA) where: Base-Base interactions energy: -237.966 where: short stacking energy: -101.058 Base-Backbone interact. energy: -0.018 local terms energy: -112.189991 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -27.576 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: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -345.972542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.972542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.517676 (E_RNA) where: Base-Base interactions energy: -229.976 where: short stacking energy: -90.814 Base-Backbone interact. energy: -0.298 local terms energy: -116.244152 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -33.837 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: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -304.975605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.975605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.278904 (E_RNA) where: Base-Base interactions energy: -213.819 where: short stacking energy: -89.280 Base-Backbone interact. energy: -0.023 local terms energy: -91.437090 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -316.000922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.000922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.453188 (E_RNA) where: Base-Base interactions energy: -226.557 where: short stacking energy: -83.477 Base-Backbone interact. energy: -1.000 local terms energy: -88.896506 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -20.576 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: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -387.555354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.555354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.657091 (E_RNA) where: Base-Base interactions energy: -262.665 where: short stacking energy: -118.147 Base-Backbone interact. energy: -0.004 local terms energy: -124.987948 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -383.106353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.106353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.312588 (E_RNA) where: Base-Base interactions energy: -266.798 where: short stacking energy: -109.144 Base-Backbone interact. energy: -0.124 local terms energy: -116.390560 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -380.785332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.785332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.826199 (E_RNA) where: Base-Base interactions energy: -260.688 where: short stacking energy: -115.824 Base-Backbone interact. energy: -0.601 local terms energy: -119.536794 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -369.354301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.354301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.658328 (E_RNA) where: Base-Base interactions energy: -259.958 where: short stacking energy: -109.537 Base-Backbone interact. energy: -0.035 local terms energy: -109.665588 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -34.126 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: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -364.811600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.811600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.224765 (E_RNA) where: Base-Base interactions energy: -242.353 where: short stacking energy: -108.968 Base-Backbone interact. energy: -0.001 local terms energy: -122.871203 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -35.214 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: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -347.684752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.684752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.971684 (E_RNA) where: Base-Base interactions energy: -249.118 where: short stacking energy: -104.698 Base-Backbone interact. energy: -0.137 local terms energy: -98.716644 where: bonds (distance) C4'-P energy: -6.113 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -335.906643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.906643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.102621 (E_RNA) where: Base-Base interactions energy: -229.000 where: short stacking energy: -98.019 Base-Backbone interact. energy: -0.598 local terms energy: -106.504627 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -27.319 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: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -338.374178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.374178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.059360 (E_RNA) where: Base-Base interactions energy: -234.252 where: short stacking energy: -98.020 Base-Backbone interact. energy: -0.023 local terms energy: -104.785157 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -333.987995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.987995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.066979 (E_RNA) where: Base-Base interactions energy: -236.989 where: short stacking energy: -104.723 Base-Backbone interact. energy: -0.004 local terms energy: -97.073603 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -26.538 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: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -286.411855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.411855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.938632 (E_RNA) where: Base-Base interactions energy: -196.432 where: short stacking energy: -82.398 Base-Backbone interact. energy: -0.048 local terms energy: -90.458886 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -392.212523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.212523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.638323 (E_RNA) where: Base-Base interactions energy: -255.350 where: short stacking energy: -109.955 Base-Backbone interact. energy: -0.239 local terms energy: -137.049944 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -38.111 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -376.407276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.407276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.496060 (E_RNA) where: Base-Base interactions energy: -255.735 where: short stacking energy: -118.331 Base-Backbone interact. energy: -0.766 local terms energy: -119.994679 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -391.522866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.522866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.929946 (E_RNA) where: Base-Base interactions energy: -265.085 where: short stacking energy: -120.609 Base-Backbone interact. energy: -1.543 local terms energy: -125.301664 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -36.894 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: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -364.320774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.320774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.519843 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -106.836 Base-Backbone interact. energy: -0.343 local terms energy: -114.206211 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -34.610 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: 207 Temperature: 1.100000 Total energy: -355.316754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.316754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.608123 (E_RNA) where: Base-Base interactions energy: -237.967 where: short stacking energy: -109.133 Base-Backbone interact. energy: -0.041 local terms energy: -117.599489 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -356.770798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.770798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.789336 (E_RNA) where: Base-Base interactions energy: -243.165 where: short stacking energy: -103.876 Base-Backbone interact. energy: -0.006 local terms energy: -113.617881 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -341.327462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.327462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.006005 (E_RNA) where: Base-Base interactions energy: -230.613 where: short stacking energy: -106.451 Base-Backbone interact. energy: -0.475 local terms energy: -110.918661 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -346.196016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.196016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.253452 (E_RNA) where: Base-Base interactions energy: -241.393 where: short stacking energy: -104.991 Base-Backbone interact. energy: -0.664 local terms energy: -104.197136 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -34.396 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: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -323.731297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.731297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.181561 (E_RNA) where: Base-Base interactions energy: -230.081 where: short stacking energy: -103.678 Base-Backbone interact. energy: -0.021 local terms energy: -94.079021 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -8.940 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -323.453411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.453411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.714518 (E_RNA) where: Base-Base interactions energy: -221.028 where: short stacking energy: -88.332 Base-Backbone interact. energy: 1.003 local terms energy: -103.689453 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -389.748883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.748883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.971501 (E_RNA) where: Base-Base interactions energy: -263.051 where: short stacking energy: -122.265 Base-Backbone interact. energy: -0.049 local terms energy: -126.872369 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -37.377 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: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -398.636967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.636967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.827334 (E_RNA) where: Base-Base interactions energy: -276.305 where: short stacking energy: -126.157 Base-Backbone interact. energy: -0.001 local terms energy: -122.521333 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -34.110 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -384.900894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.900894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.156739 (E_RNA) where: Base-Base interactions energy: -261.942 where: short stacking energy: -113.397 Base-Backbone interact. energy: -1.980 local terms energy: -121.235251 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -361.026118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.026118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.141391 (E_RNA) where: Base-Base interactions energy: -241.987 where: short stacking energy: -104.095 Base-Backbone interact. energy: -0.107 local terms energy: -119.047260 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -32.125 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: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -369.195141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.195141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.245513 (E_RNA) where: Base-Base interactions energy: -249.370 where: short stacking energy: -110.500 Base-Backbone interact. energy: -0.002 local terms energy: -119.873847 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -363.440168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.440168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.180792 (E_RNA) where: Base-Base interactions energy: -247.089 where: short stacking energy: -110.690 Base-Backbone interact. energy: -1.792 local terms energy: -115.299678 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -347.142191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.142191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.357799 (E_RNA) where: Base-Base interactions energy: -240.534 where: short stacking energy: -105.674 Base-Backbone interact. energy: -0.002 local terms energy: -106.821721 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -35.501 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: 208 Temperature: 1.250000 Total energy: -349.187481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.187481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.394017 (E_RNA) where: Base-Base interactions energy: -246.290 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.156 local terms energy: -102.948643 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -319.080413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.080413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.693403 (E_RNA) where: Base-Base interactions energy: -220.971 where: short stacking energy: -98.076 Base-Backbone interact. energy: 1.317 local terms energy: -100.039392 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -305.253297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.253297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.188968 (E_RNA) where: Base-Base interactions energy: -212.645 where: short stacking energy: -90.847 Base-Backbone interact. energy: -0.361 local terms energy: -93.183634 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -393.958750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.958750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.203928 (E_RNA) where: Base-Base interactions energy: -266.004 where: short stacking energy: -120.247 Base-Backbone interact. energy: -0.040 local terms energy: -128.159588 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -388.249083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.249083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.269272 (E_RNA) where: Base-Base interactions energy: -265.988 where: short stacking energy: -122.219 Base-Backbone interact. energy: -1.041 local terms energy: -121.240101 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -31.785 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: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -369.339420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.339420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.584601 (E_RNA) where: Base-Base interactions energy: -256.962 where: short stacking energy: -116.858 Base-Backbone interact. energy: -0.220 local terms energy: -112.402285 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -33.156 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -370.614142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.614142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.669674 (E_RNA) where: Base-Base interactions energy: -246.422 where: short stacking energy: -111.576 Base-Backbone interact. energy: -0.437 local terms energy: -123.810731 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -35.484 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: 209 Temperature: 1.100000 Total energy: -351.731629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.731629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.756344 (E_RNA) where: Base-Base interactions energy: -247.180 where: short stacking energy: -106.242 Base-Backbone interact. energy: 2.136 local terms energy: -106.712593 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -32.206 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: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -350.075801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.075801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.207271 (E_RNA) where: Base-Base interactions energy: -249.579 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.029 local terms energy: -100.599128 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -332.253542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.253542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.639739 (E_RNA) where: Base-Base interactions energy: -233.763 where: short stacking energy: -107.703 Base-Backbone interact. energy: 0.388 local terms energy: -99.264263 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -325.264899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.264899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.743779 (E_RNA) where: Base-Base interactions energy: -220.358 where: short stacking energy: -91.367 Base-Backbone interact. energy: -0.301 local terms energy: -105.084695 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -29.541 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: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -326.368961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.368961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.874138 (E_RNA) where: Base-Base interactions energy: -221.423 where: short stacking energy: -93.525 Base-Backbone interact. energy: -0.627 local terms energy: -104.823853 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -28.763 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: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -319.424179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.424179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.672246 (E_RNA) where: Base-Base interactions energy: -216.430 where: short stacking energy: -94.087 Base-Backbone interact. energy: -0.019 local terms energy: -103.223218 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -8.943 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -394.442989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.442989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.560311 (E_RNA) where: Base-Base interactions energy: -268.416 where: short stacking energy: -121.807 Base-Backbone interact. energy: -0.011 local terms energy: -126.132571 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -380.981254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.981254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.312548 (E_RNA) where: Base-Base interactions energy: -255.541 where: short stacking energy: -111.068 Base-Backbone interact. energy: -0.001 local terms energy: -125.769851 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -379.838837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.838837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.881885 (E_RNA) where: Base-Base interactions energy: -263.968 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.018 local terms energy: -115.895056 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -34.814 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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -368.996233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.996233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.098216 (E_RNA) where: Base-Base interactions energy: -252.749 where: short stacking energy: -114.523 Base-Backbone interact. energy: -0.581 local terms energy: -115.768571 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -37.709 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: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -365.593966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.593966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.091868 (E_RNA) where: Base-Base interactions energy: -255.031 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.298 local terms energy: -110.763567 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -35.450 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -359.056670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.056670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.127748 (E_RNA) where: Base-Base interactions energy: -241.955 where: short stacking energy: -107.376 Base-Backbone interact. energy: -0.002 local terms energy: -117.170592 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -31.750 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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -359.565095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.565095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.082625 (E_RNA) where: Base-Base interactions energy: -246.894 where: short stacking energy: -114.348 Base-Backbone interact. energy: -0.042 local terms energy: -113.146706 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -36.713 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -331.376745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.376745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.906951 (E_RNA) where: Base-Base interactions energy: -220.060 where: short stacking energy: -95.091 Base-Backbone interact. energy: -0.381 local terms energy: -111.465763 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -340.888488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.888488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.233905 (E_RNA) where: Base-Base interactions energy: -236.425 where: short stacking energy: -107.124 Base-Backbone interact. energy: -0.121 local terms energy: -104.688280 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -296.916321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.916321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.671964 (E_RNA) where: Base-Base interactions energy: -196.666 where: short stacking energy: -95.840 Base-Backbone interact. energy: -1.854 local terms energy: -102.151941 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -394.956244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.956244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.029845 (E_RNA) where: Base-Base interactions energy: -266.891 where: short stacking energy: -119.814 Base-Backbone interact. energy: -0.392 local terms energy: -127.746515 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -35.329 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: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -386.351516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.351516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.577971 (E_RNA) where: Base-Base interactions energy: -259.632 where: short stacking energy: -117.456 Base-Backbone interact. energy: -0.149 local terms energy: -126.797560 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -376.133878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.133878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.238069 (E_RNA) where: Base-Base interactions energy: -260.138 where: short stacking energy: -114.910 Base-Backbone interact. energy: -0.207 local terms energy: -115.893155 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -36.800 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: 211 Temperature: 1.050000 Total energy: -364.882699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.882699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.930012 (E_RNA) where: Base-Base interactions energy: -245.761 where: short stacking energy: -107.250 Base-Backbone interact. energy: -1.050 local terms energy: -118.118630 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -360.761490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.761490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.979776 (E_RNA) where: Base-Base interactions energy: -249.343 where: short stacking energy: -107.782 Base-Backbone interact. energy: -0.402 local terms energy: -111.235268 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -29.941 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: 211 Temperature: 1.150000 Total energy: -363.514599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.514599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.762205 (E_RNA) where: Base-Base interactions energy: -254.496 where: short stacking energy: -109.560 Base-Backbone interact. energy: -0.968 local terms energy: -108.297444 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -34.564 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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -342.186350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.186350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.757325 (E_RNA) where: Base-Base interactions energy: -246.183 where: short stacking energy: -113.160 Base-Backbone interact. energy: -1.049 local terms energy: -95.525644 where: bonds (distance) C4'-P energy: -10.188 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -333.113811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.113811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.496915 (E_RNA) where: Base-Base interactions energy: -214.573 where: short stacking energy: -99.190 Base-Backbone interact. energy: -0.087 local terms energy: -118.836725 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -31.721 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: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -332.460495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.460495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.580201 (E_RNA) where: Base-Base interactions energy: -231.405 where: short stacking energy: -97.838 Base-Backbone interact. energy: -0.007 local terms energy: -101.167302 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -319.483665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.483665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.544578 (E_RNA) where: Base-Base interactions energy: -224.483 where: short stacking energy: -94.103 Base-Backbone interact. energy: -0.024 local terms energy: -95.037523 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -26.513 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: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -385.647303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.647303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.748931 (E_RNA) where: Base-Base interactions energy: -262.177 where: short stacking energy: -111.797 Base-Backbone interact. energy: -0.148 local terms energy: -123.424341 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -378.035129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.035129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.931007 (E_RNA) where: Base-Base interactions energy: -255.904 where: short stacking energy: -119.209 Base-Backbone interact. energy: -0.692 local terms energy: -122.335630 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -35.513 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: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -377.097052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.097052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.097052 (E_RNA) where: Base-Base interactions energy: -260.382 where: short stacking energy: -113.528 Base-Backbone interact. energy: -0.178 local terms energy: -116.537213 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -370.010204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.010204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.218479 (E_RNA) where: Base-Base interactions energy: -251.465 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.378 local terms energy: -118.376050 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -360.754530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.754530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.800112 (E_RNA) where: Base-Base interactions energy: -247.181 where: short stacking energy: -108.897 Base-Backbone interact. energy: -0.243 local terms energy: -113.375986 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -356.854728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.854728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.219396 (E_RNA) where: Base-Base interactions energy: -251.527 where: short stacking energy: -114.511 Base-Backbone interact. energy: -0.022 local terms energy: -105.670074 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -32.304 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: 212 Temperature: 1.200000 Total energy: -338.621583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.621583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.750512 (E_RNA) where: Base-Base interactions energy: -237.030 where: short stacking energy: -107.331 Base-Backbone interact. energy: -0.146 local terms energy: -101.574069 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -28.545 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: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -333.733790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.733790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.320793 (E_RNA) where: Base-Base interactions energy: -227.867 where: short stacking energy: -97.525 Base-Backbone interact. energy: -0.215 local terms energy: -106.239693 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -24.673 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: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -338.530389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.530389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.602485 (E_RNA) where: Base-Base interactions energy: -234.772 where: short stacking energy: -105.206 Base-Backbone interact. energy: -1.023 local terms energy: -102.806856 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -29.492 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: 212 Temperature: 1.350000 Total energy: -326.206777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.206777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.481074 (E_RNA) where: Base-Base interactions energy: -232.470 where: short stacking energy: -100.066 Base-Backbone interact. energy: -0.054 local terms energy: -93.957386 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -29.822 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: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -394.326599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.326599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.447818 (E_RNA) where: Base-Base interactions energy: -270.902 where: short stacking energy: -123.174 Base-Backbone interact. energy: -0.051 local terms energy: -123.494128 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -386.048064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.048064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.061573 (E_RNA) where: Base-Base interactions energy: -251.759 where: short stacking energy: -113.370 Base-Backbone interact. energy: -0.028 local terms energy: -134.274625 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -374.315514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.315514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.679666 (E_RNA) where: Base-Base interactions energy: -252.064 where: short stacking energy: -113.675 Base-Backbone interact. energy: -0.491 local terms energy: -122.124988 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -369.149201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.149201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.253437 (E_RNA) where: Base-Base interactions energy: -252.822 where: short stacking energy: -115.883 Base-Backbone interact. energy: -0.106 local terms energy: -116.324799 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -358.325174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.325174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.713486 (E_RNA) where: Base-Base interactions energy: -245.960 where: short stacking energy: -105.351 Base-Backbone interact. energy: -0.664 local terms energy: -112.089805 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -357.640708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.640708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.101118 (E_RNA) where: Base-Base interactions energy: -242.865 where: short stacking energy: -111.190 Base-Backbone interact. energy: -0.246 local terms energy: -114.989769 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -338.694816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.694816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.830621 (E_RNA) where: Base-Base interactions energy: -234.225 where: short stacking energy: -97.259 Base-Backbone interact. energy: -0.464 local terms energy: -104.140887 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -27.169 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: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -341.677608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.677608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.182575 (E_RNA) where: Base-Base interactions energy: -229.660 where: short stacking energy: -102.289 Base-Backbone interact. energy: -0.168 local terms energy: -112.354626 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -31.363 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: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -323.064319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.064319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.288473 (E_RNA) where: Base-Base interactions energy: -222.934 where: short stacking energy: -96.632 Base-Backbone interact. energy: -0.185 local terms energy: -100.168610 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -27.842 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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -324.159345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.159345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.914939 (E_RNA) where: Base-Base interactions energy: -226.364 where: short stacking energy: -95.195 Base-Backbone interact. energy: 0.504 local terms energy: -99.055644 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -394.583260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.583260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.932912 (E_RNA) where: Base-Base interactions energy: -264.461 where: short stacking energy: -123.333 Base-Backbone interact. energy: -0.591 local terms energy: -129.881249 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -39.215 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: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -393.304289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.304289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.357330 (E_RNA) where: Base-Base interactions energy: -263.786 where: short stacking energy: -120.458 Base-Backbone interact. energy: 1.318 local terms energy: -130.890147 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -383.823856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.823856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.939365 (E_RNA) where: Base-Base interactions energy: -257.284 where: short stacking energy: -114.026 Base-Backbone interact. energy: -0.559 local terms energy: -126.097016 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -371.100989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.100989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.151095 (E_RNA) where: Base-Base interactions energy: -254.318 where: short stacking energy: -113.760 Base-Backbone interact. energy: -0.045 local terms energy: -116.788377 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -370.912840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.912840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.122200 (E_RNA) where: Base-Base interactions energy: -252.989 where: short stacking energy: -117.851 Base-Backbone interact. energy: -0.002 local terms energy: -118.130989 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -353.603883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.603883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.693489 (E_RNA) where: Base-Base interactions energy: -253.582 where: short stacking energy: -101.392 Base-Backbone interact. energy: -1.291 local terms energy: -98.820649 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -25.499 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: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -348.924669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.924669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.072110 (E_RNA) where: Base-Base interactions energy: -249.436 where: short stacking energy: -107.564 Base-Backbone interact. energy: -0.343 local terms energy: -99.293126 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -35.751 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -341.122125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.122125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.391520 (E_RNA) where: Base-Base interactions energy: -236.444 where: short stacking energy: -101.816 Base-Backbone interact. energy: -0.019 local terms energy: -104.928362 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -30.991 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: 214 Temperature: 1.300000 Total energy: -335.483868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.483868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.694980 (E_RNA) where: Base-Base interactions energy: -226.008 where: short stacking energy: -90.990 Base-Backbone interact. energy: -0.753 local terms energy: -108.933616 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -29.591 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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -306.563071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.563071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.665792 (E_RNA) where: Base-Base interactions energy: -216.803 where: short stacking energy: -82.169 Base-Backbone interact. energy: -0.604 local terms energy: -89.258521 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -21.594 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: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -397.270264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.270264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.510340 (E_RNA) where: Base-Base interactions energy: -275.150 where: short stacking energy: -125.679 Base-Backbone interact. energy: -0.034 local terms energy: -122.326326 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -383.203304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.203304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.313735 (E_RNA) where: Base-Base interactions energy: -259.096 where: short stacking energy: -115.428 Base-Backbone interact. energy: -0.609 local terms energy: -123.609175 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -379.838169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.838169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.916106 (E_RNA) where: Base-Base interactions energy: -252.995 where: short stacking energy: -116.148 Base-Backbone interact. energy: -0.799 local terms energy: -126.121803 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -36.021 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: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -363.999105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.999105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.146905 (E_RNA) where: Base-Base interactions energy: -247.269 where: short stacking energy: -117.439 Base-Backbone interact. energy: -0.002 local terms energy: -116.876280 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -36.601 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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -374.908210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.943990 (E_RNA) where: Base-Base interactions energy: -254.501 where: short stacking energy: -114.437 Base-Backbone interact. energy: -2.215 local terms energy: -118.228279 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -36.162 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: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -344.106036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.106036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.224422 (E_RNA) where: Base-Base interactions energy: -243.560 where: short stacking energy: -105.305 Base-Backbone interact. energy: -0.127 local terms energy: -100.537895 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -30.551 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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -348.431629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.431629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.532763 (E_RNA) where: Base-Base interactions energy: -227.599 where: short stacking energy: -103.992 Base-Backbone interact. energy: -1.115 local terms energy: -119.817971 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -31.555 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -340.044537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.044537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.416376 (E_RNA) where: Base-Base interactions energy: -229.224 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.538 local terms energy: -110.653605 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -33.834 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: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -341.297228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.297228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.647500 (E_RNA) where: Base-Base interactions energy: -228.484 where: short stacking energy: -100.395 Base-Backbone interact. energy: -0.371 local terms energy: -112.792756 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -300.691667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.691667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.328096 (E_RNA) where: Base-Base interactions energy: -198.354 where: short stacking energy: -89.487 Base-Backbone interact. energy: -0.011 local terms energy: -103.963560 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -395.445052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.445052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.483540 (E_RNA) where: Base-Base interactions energy: -271.057 where: short stacking energy: -119.380 Base-Backbone interact. energy: -1.359 local terms energy: -123.068162 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -382.852917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.852917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.065395 (E_RNA) where: Base-Base interactions energy: -262.839 where: short stacking energy: -120.328 Base-Backbone interact. energy: 0.718 local terms energy: -120.944555 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -36.271 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: 216 Temperature: 1.000000 Total energy: -377.037974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.037974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.125819 (E_RNA) where: Base-Base interactions energy: -256.117 where: short stacking energy: -117.462 Base-Backbone interact. energy: -0.152 local terms energy: -120.857017 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -36.254 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -370.240537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.240537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.398815 (E_RNA) where: Base-Base interactions energy: -256.265 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.294 local terms energy: -113.839987 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -31.236 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: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -362.513717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.513717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.724541 (E_RNA) where: Base-Base interactions energy: -241.960 where: short stacking energy: -107.462 Base-Backbone interact. energy: -0.860 local terms energy: -119.903960 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -34.556 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -337.719150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.719150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.060140 (E_RNA) where: Base-Base interactions energy: -230.543 where: short stacking energy: -88.613 Base-Backbone interact. energy: -0.827 local terms energy: -106.690968 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -27.971 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -350.995613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.995613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.308333 (E_RNA) where: Base-Base interactions energy: -242.099 where: short stacking energy: -102.930 Base-Backbone interact. energy: 0.336 local terms energy: -109.545820 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -33.079 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: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -340.847076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.847076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.864533 (E_RNA) where: Base-Base interactions energy: -225.858 where: short stacking energy: -104.497 Base-Backbone interact. energy: -0.338 local terms energy: -115.668444 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -320.327915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.327915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.688460 (E_RNA) where: Base-Base interactions energy: -214.627 where: short stacking energy: -81.684 Base-Backbone interact. energy: -0.934 local terms energy: -105.126835 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -25.841 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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -328.338116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.338116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.606657 (E_RNA) where: Base-Base interactions energy: -230.237 where: short stacking energy: -95.609 Base-Backbone interact. energy: -0.417 local terms energy: -97.953274 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -389.112329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.112329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.219757 (E_RNA) where: Base-Base interactions energy: -269.251 where: short stacking energy: -118.728 Base-Backbone interact. energy: -0.026 local terms energy: -119.942781 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -387.243073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.243073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.598445 (E_RNA) where: Base-Base interactions energy: -263.044 where: short stacking energy: -118.331 Base-Backbone interact. energy: -0.008 local terms energy: -124.547092 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -376.594667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.594667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.728651 (E_RNA) where: Base-Base interactions energy: -249.832 where: short stacking energy: -111.726 Base-Backbone interact. energy: -0.488 local terms energy: -126.408066 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -377.028685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.028685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.321963 (E_RNA) where: Base-Base interactions energy: -251.879 where: short stacking energy: -118.377 Base-Backbone interact. energy: -0.289 local terms energy: -125.153724 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -36.846 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -363.113800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.113800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.138568 (E_RNA) where: Base-Base interactions energy: -254.044 where: short stacking energy: -111.921 Base-Backbone interact. energy: -0.674 local terms energy: -108.420610 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -33.888 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: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -353.697955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.697955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.809831 (E_RNA) where: Base-Base interactions energy: -246.319 where: short stacking energy: -108.502 Base-Backbone interact. energy: 0.057 local terms energy: -107.546954 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -34.446 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: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -338.252312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.252312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.787290 (E_RNA) where: Base-Base interactions energy: -235.812 where: short stacking energy: -102.411 Base-Backbone interact. energy: -0.060 local terms energy: -102.914737 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -356.261591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.261591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.348119 (E_RNA) where: Base-Base interactions energy: -243.264 where: short stacking energy: -103.622 Base-Backbone interact. energy: -0.136 local terms energy: -112.947946 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -327.409013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.409013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.589457 (E_RNA) where: Base-Base interactions energy: -218.131 where: short stacking energy: -97.579 Base-Backbone interact. energy: -0.852 local terms energy: -108.606107 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -31.799 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: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -320.422058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.422058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.197589 (E_RNA) where: Base-Base interactions energy: -218.676 where: short stacking energy: -92.313 Base-Backbone interact. energy: -0.572 local terms energy: -101.949058 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -28.171 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: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -394.519341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.519341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.593240 (E_RNA) where: Base-Base interactions energy: -268.882 where: short stacking energy: -123.398 Base-Backbone interact. energy: -0.113 local terms energy: -125.597759 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -34.696 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -383.742291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.742291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.881851 (E_RNA) where: Base-Base interactions energy: -264.953 where: short stacking energy: -111.549 Base-Backbone interact. energy: -0.953 local terms energy: -117.975234 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -370.471058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.471058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.538391 (E_RNA) where: Base-Base interactions energy: -244.614 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.001 local terms energy: -125.923795 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -379.416785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.416785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.504646 (E_RNA) where: Base-Base interactions energy: -254.590 where: short stacking energy: -118.568 Base-Backbone interact. energy: -0.122 local terms energy: -124.792405 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -373.317264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.317264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.408193 (E_RNA) where: Base-Base interactions energy: -242.194 where: short stacking energy: -109.425 Base-Backbone interact. energy: -0.001 local terms energy: -131.213465 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -353.455698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.455698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.061823 (E_RNA) where: Base-Base interactions energy: -237.758 where: short stacking energy: -105.957 Base-Backbone interact. energy: -0.006 local terms energy: -116.297954 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -33.429 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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -348.691985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.691985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.730801 (E_RNA) where: Base-Base interactions energy: -235.374 where: short stacking energy: -98.438 Base-Backbone interact. energy: -0.200 local terms energy: -113.156770 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -30.077 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: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -334.546943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.546943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.749395 (E_RNA) where: Base-Base interactions energy: -234.207 where: short stacking energy: -107.178 Base-Backbone interact. energy: -0.688 local terms energy: -99.854560 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -29.198 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: 218 Temperature: 1.300000 Total energy: -334.397492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.397492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.339415 (E_RNA) where: Base-Base interactions energy: -215.224 where: short stacking energy: -103.721 Base-Backbone interact. energy: -0.011 local terms energy: -121.105059 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -306.426045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.426045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.618696 (E_RNA) where: Base-Base interactions energy: -217.984 where: short stacking energy: -86.745 Base-Backbone interact. energy: -0.365 local terms energy: -88.269999 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -386.103174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.103174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.252154 (E_RNA) where: Base-Base interactions energy: -263.028 where: short stacking energy: -118.598 Base-Backbone interact. energy: -0.017 local terms energy: -123.207791 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -380.872726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.872726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.892131 (E_RNA) where: Base-Base interactions energy: -264.100 where: short stacking energy: -114.024 Base-Backbone interact. energy: -0.150 local terms energy: -116.641462 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -373.243840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.243840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.324436 (E_RNA) where: Base-Base interactions energy: -264.580 where: short stacking energy: -116.037 Base-Backbone interact. energy: -0.003 local terms energy: -108.741804 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -371.388505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.388505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.649962 (E_RNA) where: Base-Base interactions energy: -257.389 where: short stacking energy: -116.236 Base-Backbone interact. energy: 2.305 local terms energy: -116.565088 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -34.404 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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -370.570421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.570421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.752480 (E_RNA) where: Base-Base interactions energy: -254.319 where: short stacking energy: -106.000 Base-Backbone interact. energy: -0.218 local terms energy: -116.215805 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -354.575118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.575118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.818209 (E_RNA) where: Base-Base interactions energy: -241.389 where: short stacking energy: -106.168 Base-Backbone interact. energy: 1.157 local terms energy: -114.586209 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -342.379491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.379491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.506339 (E_RNA) where: Base-Base interactions energy: -235.137 where: short stacking energy: -103.742 Base-Backbone interact. energy: -0.468 local terms energy: -106.901393 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -344.111743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.111743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.769150 (E_RNA) where: Base-Base interactions energy: -228.298 where: short stacking energy: -105.041 Base-Backbone interact. energy: 0.296 local terms energy: -116.767349 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -350.043340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.043340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.087043 (E_RNA) where: Base-Base interactions energy: -232.353 where: short stacking energy: -106.880 Base-Backbone interact. energy: -0.076 local terms energy: -117.657859 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -38.324 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: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -333.265368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.265368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.290475 (E_RNA) where: Base-Base interactions energy: -218.652 where: short stacking energy: -100.322 Base-Backbone interact. energy: -0.298 local terms energy: -115.340259 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -402.913446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.913446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.037231 (E_RNA) where: Base-Base interactions energy: -272.806 where: short stacking energy: -122.339 Base-Backbone interact. energy: -1.753 local terms energy: -128.478556 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -39.755 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: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -389.807454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.807454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.094305 (E_RNA) where: Base-Base interactions energy: -265.533 where: short stacking energy: -120.707 Base-Backbone interact. energy: -0.581 local terms energy: -123.980774 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -380.352154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.352154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.443376 (E_RNA) where: Base-Base interactions energy: -261.320 where: short stacking energy: -108.735 Base-Backbone interact. energy: -0.193 local terms energy: -118.930504 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -32.165 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: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -374.830257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.830257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.961697 (E_RNA) where: Base-Base interactions energy: -252.416 where: short stacking energy: -111.661 Base-Backbone interact. energy: -0.047 local terms energy: -122.498933 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -31.788 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: 220 Temperature: 1.100000 Total energy: -358.985985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.985985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.437991 (E_RNA) where: Base-Base interactions energy: -240.274 where: short stacking energy: -98.521 Base-Backbone interact. energy: -0.006 local terms energy: -119.158106 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -35.073 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: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -361.455552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.455552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.681372 (E_RNA) where: Base-Base interactions energy: -248.010 where: short stacking energy: -106.147 Base-Backbone interact. energy: -0.282 local terms energy: -113.389705 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -32.116 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -350.182091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.182091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.572548 (E_RNA) where: Base-Base interactions energy: -239.277 where: short stacking energy: -104.775 Base-Backbone interact. energy: -0.080 local terms energy: -111.215490 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -26.778 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: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -355.075866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.075866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.139543 (E_RNA) where: Base-Base interactions energy: -241.483 where: short stacking energy: -106.818 Base-Backbone interact. energy: -0.281 local terms energy: -113.375857 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -350.447045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.447045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.241045 (E_RNA) where: Base-Base interactions energy: -232.460 where: short stacking energy: -102.984 Base-Backbone interact. energy: -0.565 local terms energy: -118.216290 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -347.066604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.066604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.298404 (E_RNA) where: Base-Base interactions energy: -234.264 where: short stacking energy: -105.694 Base-Backbone interact. energy: -0.772 local terms energy: -112.261753 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -34.925 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: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -399.123272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.123272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.168382 (E_RNA) where: Base-Base interactions energy: -268.695 where: short stacking energy: -126.571 Base-Backbone interact. energy: -0.817 local terms energy: -129.656664 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -384.397267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.397267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.483636 (E_RNA) where: Base-Base interactions energy: -265.627 where: short stacking energy: -120.187 Base-Backbone interact. energy: -0.063 local terms energy: -118.793728 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -373.182355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.182355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.187524 (E_RNA) where: Base-Base interactions energy: -251.785 where: short stacking energy: -112.863 Base-Backbone interact. energy: -0.007 local terms energy: -121.396099 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -378.579593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.579593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.747844 (E_RNA) where: Base-Base interactions energy: -257.908 where: short stacking energy: -122.872 Base-Backbone interact. energy: -0.005 local terms energy: -120.834992 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -372.696206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.696206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.977319 (E_RNA) where: Base-Base interactions energy: -258.562 where: short stacking energy: -109.914 Base-Backbone interact. energy: -0.075 local terms energy: -114.339990 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -33.147 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: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -357.083142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.083142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.175384 (E_RNA) where: Base-Base interactions energy: -246.946 where: short stacking energy: -104.577 Base-Backbone interact. energy: -0.150 local terms energy: -110.079178 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -348.983499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.983499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.166861 (E_RNA) where: Base-Base interactions energy: -232.273 where: short stacking energy: -101.871 Base-Backbone interact. energy: -0.171 local terms energy: -116.723178 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -351.684094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.684094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.034079 (E_RNA) where: Base-Base interactions energy: -245.404 where: short stacking energy: -114.790 Base-Backbone interact. energy: -0.155 local terms energy: -106.474802 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -35.196 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: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -333.036893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.036893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.215203 (E_RNA) where: Base-Base interactions energy: -228.271 where: short stacking energy: -98.402 Base-Backbone interact. energy: -1.793 local terms energy: -103.151326 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -303.818900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.818900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.155419 (E_RNA) where: Base-Base interactions energy: -212.345 where: short stacking energy: -88.527 Base-Backbone interact. energy: -0.717 local terms energy: -91.093546 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -393.037534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.037534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.133369 (E_RNA) where: Base-Base interactions energy: -263.863 where: short stacking energy: -121.102 Base-Backbone interact. energy: -0.593 local terms energy: -128.677645 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -35.210 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: 222 Temperature: 0.950000 Total energy: -376.689268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.689268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.076687 (E_RNA) where: Base-Base interactions energy: -263.515 where: short stacking energy: -108.843 Base-Backbone interact. energy: -0.049 local terms energy: -113.512138 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -383.921845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.921845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.956366 (E_RNA) where: Base-Base interactions energy: -262.689 where: short stacking energy: -117.896 Base-Backbone interact. energy: -0.003 local terms energy: -121.265124 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -365.681801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.681801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.940373 (E_RNA) where: Base-Base interactions energy: -248.175 where: short stacking energy: -102.220 Base-Backbone interact. energy: -0.027 local terms energy: -117.738420 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -369.006373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.006373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.205269 (E_RNA) where: Base-Base interactions energy: -248.860 where: short stacking energy: -107.017 Base-Backbone interact. energy: -0.003 local terms energy: -120.341947 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -345.769433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.769433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.887085 (E_RNA) where: Base-Base interactions energy: -236.111 where: short stacking energy: -96.218 Base-Backbone interact. energy: -0.406 local terms energy: -109.369984 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -340.131457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.131457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.323946 (E_RNA) where: Base-Base interactions energy: -238.338 where: short stacking energy: -101.025 Base-Backbone interact. energy: -0.169 local terms energy: -101.816941 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -340.780611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.780611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.265773 (E_RNA) where: Base-Base interactions energy: -230.441 where: short stacking energy: -95.865 Base-Backbone interact. energy: -0.679 local terms energy: -110.145988 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -327.087008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.087008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.894031 (E_RNA) where: Base-Base interactions energy: -215.250 where: short stacking energy: -99.094 Base-Backbone interact. energy: -0.107 local terms energy: -112.537184 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -29.939 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: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -310.334469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.334469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.907566 (E_RNA) where: Base-Base interactions energy: -224.204 where: short stacking energy: -97.837 Base-Backbone interact. energy: 3.606 local terms energy: -90.309282 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -7.850 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -397.607344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.607344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.123932 (E_RNA) where: Base-Base interactions energy: -265.855 where: short stacking energy: -111.667 Base-Backbone interact. energy: -0.611 local terms energy: -131.658118 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -34.649 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: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -397.787529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.787529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.840613 (E_RNA) where: Base-Base interactions energy: -271.042 where: short stacking energy: -122.032 Base-Backbone interact. energy: -0.768 local terms energy: -126.030073 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -367.994573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.994573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.495290 (E_RNA) where: Base-Base interactions energy: -246.774 where: short stacking energy: -111.840 Base-Backbone interact. energy: -0.282 local terms energy: -121.440118 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -370.205936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.205936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.473714 (E_RNA) where: Base-Base interactions energy: -250.284 where: short stacking energy: -112.887 Base-Backbone interact. energy: -0.221 local terms energy: -119.968783 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -36.179 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -360.571957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.571957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.842392 (E_RNA) where: Base-Base interactions energy: -245.506 where: short stacking energy: -105.708 Base-Backbone interact. energy: -0.490 local terms energy: -114.845612 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -355.383007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.383007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.464654 (E_RNA) where: Base-Base interactions energy: -248.572 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.750 local terms energy: -106.142510 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -33.836 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: 223 Temperature: 1.200000 Total energy: -343.208481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.208481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.226807 (E_RNA) where: Base-Base interactions energy: -238.682 where: short stacking energy: -103.683 Base-Backbone interact. energy: -0.426 local terms energy: -104.118400 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -30.848 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: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -348.924915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.924915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.501023 (E_RNA) where: Base-Base interactions energy: -226.753 where: short stacking energy: -104.359 Base-Backbone interact. energy: -0.051 local terms energy: -122.697685 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -324.929587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.929587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.176238 (E_RNA) where: Base-Base interactions energy: -222.987 where: short stacking energy: -98.311 Base-Backbone interact. energy: -0.132 local terms energy: -102.057305 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -27.728 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: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -320.766227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.766227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.208684 (E_RNA) where: Base-Base interactions energy: -226.428 where: short stacking energy: -96.680 Base-Backbone interact. energy: -1.222 local terms energy: -93.558644 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -408.006358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.006358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.370988 (E_RNA) where: Base-Base interactions energy: -269.817 where: short stacking energy: -129.969 Base-Backbone interact. energy: -0.007 local terms energy: -138.547097 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -390.422659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.422659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.657832 (E_RNA) where: Base-Base interactions energy: -265.534 where: short stacking energy: -120.374 Base-Backbone interact. energy: -0.358 local terms energy: -124.766359 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -375.917077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.917077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.371010 (E_RNA) where: Base-Base interactions energy: -250.126 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.011 local terms energy: -126.233489 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -35.533 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: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -368.268822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.268822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.782395 (E_RNA) where: Base-Base interactions energy: -254.448 where: short stacking energy: -112.486 Base-Backbone interact. energy: 0.544 local terms energy: -114.878791 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -35.133 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: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -367.370176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.370176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.531727 (E_RNA) where: Base-Base interactions energy: -250.316 where: short stacking energy: -109.923 Base-Backbone interact. energy: -0.042 local terms energy: -117.173788 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -364.083744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.083744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.530986 (E_RNA) where: Base-Base interactions energy: -241.793 where: short stacking energy: -105.467 Base-Backbone interact. energy: -0.007 local terms energy: -122.730604 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -349.547096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.547096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.785837 (E_RNA) where: Base-Base interactions energy: -240.581 where: short stacking energy: -103.802 Base-Backbone interact. energy: 0.179 local terms energy: -109.383609 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -32.308 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: 224 Temperature: 1.250000 Total energy: -337.459674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.459674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.806335 (E_RNA) where: Base-Base interactions energy: -222.742 where: short stacking energy: -96.363 Base-Backbone interact. energy: -0.123 local terms energy: -114.941761 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -327.600307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.600307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.711620 (E_RNA) where: Base-Base interactions energy: -236.541 where: short stacking energy: -100.740 Base-Backbone interact. energy: -0.071 local terms energy: -91.100288 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -295.198675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.198675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.864094 (E_RNA) where: Base-Base interactions energy: -203.399 where: short stacking energy: -75.329 Base-Backbone interact. energy: -0.028 local terms energy: -92.436885 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -394.153256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.153256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.268838 (E_RNA) where: Base-Base interactions energy: -266.804 where: short stacking energy: -124.229 Base-Backbone interact. energy: -0.618 local terms energy: -126.846505 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -36.857 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: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -391.457723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.457723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.936693 (E_RNA) where: Base-Base interactions energy: -255.426 where: short stacking energy: -118.699 Base-Backbone interact. energy: -0.892 local terms energy: -135.619459 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -380.515333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.515333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.624747 (E_RNA) where: Base-Base interactions energy: -261.347 where: short stacking energy: -114.815 Base-Backbone interact. energy: 0.057 local terms energy: -119.334546 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -372.822451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.822451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.877195 (E_RNA) where: Base-Base interactions energy: -257.641 where: short stacking energy: -117.384 Base-Backbone interact. energy: -0.002 local terms energy: -115.234120 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -367.664970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.664970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.879444 (E_RNA) where: Base-Base interactions energy: -250.465 where: short stacking energy: -113.154 Base-Backbone interact. energy: -0.010 local terms energy: -117.404859 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -36.311 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: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -355.635008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.635008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.309209 (E_RNA) where: Base-Base interactions energy: -238.799 where: short stacking energy: -102.829 Base-Backbone interact. energy: -0.014 local terms energy: -117.496699 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -35.980 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: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -356.857347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.857347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.993393 (E_RNA) where: Base-Base interactions energy: -242.989 where: short stacking energy: -107.910 Base-Backbone interact. energy: -0.001 local terms energy: -114.003530 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -39.400 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: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -338.749679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.749679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.851964 (E_RNA) where: Base-Base interactions energy: -245.440 where: short stacking energy: -106.282 Base-Backbone interact. energy: -0.045 local terms energy: -93.366727 where: bonds (distance) C4'-P energy: -7.503 bonds (distance) P-C4' energy: -9.434 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -34.348 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: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -325.746425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.746425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.017711 (E_RNA) where: Base-Base interactions energy: -221.138 where: short stacking energy: -91.668 Base-Backbone interact. energy: -0.094 local terms energy: -104.786196 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -330.393753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.393753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.621381 (E_RNA) where: Base-Base interactions energy: -224.993 where: short stacking energy: -93.753 Base-Backbone interact. energy: -0.197 local terms energy: -105.430884 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -30.493 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: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -391.474963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.474963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.566849 (E_RNA) where: Base-Base interactions energy: -263.743 where: short stacking energy: -120.095 Base-Backbone interact. energy: -0.059 local terms energy: -127.764825 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -388.763339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.763339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.131646 (E_RNA) where: Base-Base interactions energy: -266.921 where: short stacking energy: -118.302 Base-Backbone interact. energy: -0.469 local terms energy: -121.741515 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -38.270 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: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -364.143326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.143326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.210459 (E_RNA) where: Base-Base interactions energy: -252.908 where: short stacking energy: -113.731 Base-Backbone interact. energy: -0.035 local terms energy: -111.266978 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -367.904829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.904829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.234998 (E_RNA) where: Base-Base interactions energy: -252.541 where: short stacking energy: -116.164 Base-Backbone interact. energy: -0.001 local terms energy: -115.693205 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -364.823952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.823952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.993516 (E_RNA) where: Base-Base interactions energy: -247.347 where: short stacking energy: -107.411 Base-Backbone interact. energy: -0.010 local terms energy: -117.637015 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -30.274 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -351.856769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.856769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.416659 (E_RNA) where: Base-Base interactions energy: -255.051 where: short stacking energy: -104.758 Base-Backbone interact. energy: -0.017 local terms energy: -97.349343 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -330.813431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.813431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.105674 (E_RNA) where: Base-Base interactions energy: -226.066 where: short stacking energy: -101.462 Base-Backbone interact. energy: -0.099 local terms energy: -104.940839 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -337.523552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.523552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.761562 (E_RNA) where: Base-Base interactions energy: -236.077 where: short stacking energy: -101.280 Base-Backbone interact. energy: -1.997 local terms energy: -99.688146 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -33.364 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: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -323.210860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.210860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.650883 (E_RNA) where: Base-Base interactions energy: -223.427 where: short stacking energy: -101.453 Base-Backbone interact. energy: -0.233 local terms energy: -99.991481 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -333.139770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.139770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.367046 (E_RNA) where: Base-Base interactions energy: -227.835 where: short stacking energy: -96.544 Base-Backbone interact. energy: -0.010 local terms energy: -105.522698 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -386.064229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.064229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.117659 (E_RNA) where: Base-Base interactions energy: -251.672 where: short stacking energy: -113.088 Base-Backbone interact. energy: -0.039 local terms energy: -134.406936 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -38.853 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: 227 Temperature: 0.950000 Total energy: -386.092798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.092798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.227550 (E_RNA) where: Base-Base interactions energy: -262.108 where: short stacking energy: -120.375 Base-Backbone interact. energy: -0.017 local terms energy: -124.102473 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -37.997 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: 227 Temperature: 1.000000 Total energy: -372.854673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.854673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.246576 (E_RNA) where: Base-Base interactions energy: -256.590 where: short stacking energy: -116.703 Base-Backbone interact. energy: -0.944 local terms energy: -115.713304 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -34.552 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: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -369.709007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.709007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.844571 (E_RNA) where: Base-Base interactions energy: -251.245 where: short stacking energy: -112.673 Base-Backbone interact. energy: -0.295 local terms energy: -118.304429 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -38.821 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: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -370.749239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.749239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.049957 (E_RNA) where: Base-Base interactions energy: -257.235 where: short stacking energy: -112.484 Base-Backbone interact. energy: 0.360 local terms energy: -114.175738 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -36.193 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -354.097653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.097653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.228618 (E_RNA) where: Base-Base interactions energy: -245.205 where: short stacking energy: -106.977 Base-Backbone interact. energy: -0.150 local terms energy: -108.873565 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -32.536 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: 227 Temperature: 1.200000 Total energy: -341.928882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.928882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.173245 (E_RNA) where: Base-Base interactions energy: -239.150 where: short stacking energy: -103.171 Base-Backbone interact. energy: -0.020 local terms energy: -103.003796 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -29.609 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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -344.630445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.630445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.732444 (E_RNA) where: Base-Base interactions energy: -241.786 where: short stacking energy: -104.350 Base-Backbone interact. energy: -0.313 local terms energy: -102.633381 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -30.633 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: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -331.822323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.822323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.874957 (E_RNA) where: Base-Base interactions energy: -225.135 where: short stacking energy: -100.491 Base-Backbone interact. energy: -0.076 local terms energy: -106.663886 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -329.449048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.825134 (E_RNA) where: Base-Base interactions energy: -232.485 where: short stacking energy: -97.778 Base-Backbone interact. energy: 1.886 local terms energy: -99.225683 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -396.701629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.701629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.007241 (E_RNA) where: Base-Base interactions energy: -263.100 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.142 local terms energy: -133.765923 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -378.795925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.795925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.024467 (E_RNA) where: Base-Base interactions energy: -259.620 where: short stacking energy: -113.414 Base-Backbone interact. energy: -0.097 local terms energy: -119.307251 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -380.882137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.882137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.056852 (E_RNA) where: Base-Base interactions energy: -262.737 where: short stacking energy: -120.163 Base-Backbone interact. energy: -0.169 local terms energy: -118.151164 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -34.970 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: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -368.191889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.191889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.329313 (E_RNA) where: Base-Base interactions energy: -247.460 where: short stacking energy: -106.363 Base-Backbone interact. energy: -0.061 local terms energy: -120.808194 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -363.517291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.517291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.711338 (E_RNA) where: Base-Base interactions energy: -246.586 where: short stacking energy: -104.916 Base-Backbone interact. energy: -0.354 local terms energy: -116.771387 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -33.997 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: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -355.223671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.223671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.606717 (E_RNA) where: Base-Base interactions energy: -246.750 where: short stacking energy: -111.054 Base-Backbone interact. energy: -0.006 local terms energy: -108.851461 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -31.899 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -343.832123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.832123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.188735 (E_RNA) where: Base-Base interactions energy: -240.592 where: short stacking energy: -98.931 Base-Backbone interact. energy: -0.416 local terms energy: -103.180849 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -23.947 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: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -344.092032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.092032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.334006 (E_RNA) where: Base-Base interactions energy: -227.161 where: short stacking energy: -101.092 Base-Backbone interact. energy: -1.474 local terms energy: -115.699125 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -338.886435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.886435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.100620 (E_RNA) where: Base-Base interactions energy: -233.967 where: short stacking energy: -107.906 Base-Backbone interact. energy: -0.076 local terms energy: -105.057092 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -29.810 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: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -321.162418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.162418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.698630 (E_RNA) where: Base-Base interactions energy: -216.931 where: short stacking energy: -93.872 Base-Backbone interact. energy: -0.163 local terms energy: -104.603951 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -383.152194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.152194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.152194 (E_RNA) where: Base-Base interactions energy: -260.415 where: short stacking energy: -119.163 Base-Backbone interact. energy: -0.001 local terms energy: -122.736203 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -392.582130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.582130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.653966 (E_RNA) where: Base-Base interactions energy: -262.762 where: short stacking energy: -119.672 Base-Backbone interact. energy: 0.617 local terms energy: -130.509077 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -377.615892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.615892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.657302 (E_RNA) where: Base-Base interactions energy: -259.148 where: short stacking energy: -111.814 Base-Backbone interact. energy: -0.283 local terms energy: -118.226617 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -375.009841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.009841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.037250 (E_RNA) where: Base-Base interactions energy: -256.632 where: short stacking energy: -107.120 Base-Backbone interact. energy: -0.003 local terms energy: -118.402014 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -33.948 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: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -381.281088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.281088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.336867 (E_RNA) where: Base-Base interactions energy: -256.639 where: short stacking energy: -117.937 Base-Backbone interact. energy: -0.664 local terms energy: -124.033522 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -37.193 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: 229 Temperature: 1.150000 Total energy: -356.007023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.007023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.104784 (E_RNA) where: Base-Base interactions energy: -239.847 where: short stacking energy: -108.359 Base-Backbone interact. energy: -0.049 local terms energy: -116.209124 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -32.239 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: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -343.584293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.584293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.943206 (E_RNA) where: Base-Base interactions energy: -227.619 where: short stacking energy: -103.686 Base-Backbone interact. energy: -0.122 local terms energy: -116.202089 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -33.686 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: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -336.914015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.914015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.063542 (E_RNA) where: Base-Base interactions energy: -231.985 where: short stacking energy: -106.035 Base-Backbone interact. energy: -0.829 local terms energy: -104.249265 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -33.361 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: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -332.989600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.989600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.324922 (E_RNA) where: Base-Base interactions energy: -226.279 where: short stacking energy: -95.922 Base-Backbone interact. energy: -0.724 local terms energy: -106.321952 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -325.455395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.455395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.625904 (E_RNA) where: Base-Base interactions energy: -229.815 where: short stacking energy: -104.703 Base-Backbone interact. energy: -0.071 local terms energy: -95.739170 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -392.819785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.819785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.112335 (E_RNA) where: Base-Base interactions energy: -264.473 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.317 local terms energy: -128.322936 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -39.033 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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -378.769668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.769668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.968055 (E_RNA) where: Base-Base interactions energy: -270.973 where: short stacking energy: -115.380 Base-Backbone interact. energy: -0.029 local terms energy: -107.966040 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -29.462 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: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -377.801358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.801358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.866486 (E_RNA) where: Base-Base interactions energy: -267.972 where: short stacking energy: -116.596 Base-Backbone interact. energy: -0.014 local terms energy: -109.880628 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -369.201849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.201849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.476960 (E_RNA) where: Base-Base interactions energy: -252.851 where: short stacking energy: -111.786 Base-Backbone interact. energy: -1.008 local terms energy: -115.617712 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -364.939212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.939212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.957549 (E_RNA) where: Base-Base interactions energy: -248.595 where: short stacking energy: -112.762 Base-Backbone interact. energy: 0.453 local terms energy: -116.815023 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -34.409 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: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -351.485792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.485792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.680476 (E_RNA) where: Base-Base interactions energy: -241.031 where: short stacking energy: -105.213 Base-Backbone interact. energy: -0.017 local terms energy: -110.631695 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -342.392891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.392891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.686663 (E_RNA) where: Base-Base interactions energy: -235.348 where: short stacking energy: -106.713 Base-Backbone interact. energy: 0.206 local terms energy: -107.544916 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -31.243 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: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -341.809941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.809941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.876340 (E_RNA) where: Base-Base interactions energy: -238.864 where: short stacking energy: -104.069 Base-Backbone interact. energy: 2.275 local terms energy: -105.287395 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -35.519 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: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -319.958428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.958428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.900817 (E_RNA) where: Base-Base interactions energy: -220.707 where: short stacking energy: -99.946 Base-Backbone interact. energy: -0.077 local terms energy: -100.116442 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -325.821866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.821866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.935473 (E_RNA) where: Base-Base interactions energy: -238.302 where: short stacking energy: -100.529 Base-Backbone interact. energy: -0.326 local terms energy: -87.308015 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -389.888554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.888554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.964631 (E_RNA) where: Base-Base interactions energy: -261.952 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.664 local terms energy: -127.349311 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -381.599028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.599028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.888416 (E_RNA) where: Base-Base interactions energy: -254.869 where: short stacking energy: -120.105 Base-Backbone interact. energy: -0.000 local terms energy: -127.019378 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -37.711 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: 231 Temperature: 1.000000 Total energy: -376.364080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.364080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.393765 (E_RNA) where: Base-Base interactions energy: -265.199 where: short stacking energy: -112.936 Base-Backbone interact. energy: -0.016 local terms energy: -111.179337 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -31.905 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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -371.606471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.606471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.097413 (E_RNA) where: Base-Base interactions energy: -250.757 where: short stacking energy: -116.210 Base-Backbone interact. energy: -0.473 local terms energy: -120.867163 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -35.567 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: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -372.476930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.476930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.508857 (E_RNA) where: Base-Base interactions energy: -251.989 where: short stacking energy: -116.080 Base-Backbone interact. energy: -0.584 local terms energy: -119.935476 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -360.493170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.493170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.566114 (E_RNA) where: Base-Base interactions energy: -246.851 where: short stacking energy: -111.073 Base-Backbone interact. energy: -0.050 local terms energy: -113.665541 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -35.121 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: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -355.070809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.070809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.149665 (E_RNA) where: Base-Base interactions energy: -249.506 where: short stacking energy: -108.222 Base-Backbone interact. energy: -0.014 local terms energy: -105.629863 where: bonds (distance) C4'-P energy: -7.040 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -348.902393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.902393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.037695 (E_RNA) where: Base-Base interactions energy: -234.269 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.577 local terms energy: -114.191612 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -335.098263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.098263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.398939 (E_RNA) where: Base-Base interactions energy: -227.173 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.810 local terms energy: -107.415564 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -318.154344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.154344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.406001 (E_RNA) where: Base-Base interactions energy: -225.572 where: short stacking energy: -96.707 Base-Backbone interact. energy: -0.182 local terms energy: -92.651891 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -393.014537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.014537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.396338 (E_RNA) where: Base-Base interactions energy: -258.447 where: short stacking energy: -123.213 Base-Backbone interact. energy: -0.001 local terms energy: -134.949251 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -38.508 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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -383.564899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.564899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.590071 (E_RNA) where: Base-Base interactions energy: -253.169 where: short stacking energy: -116.818 Base-Backbone interact. energy: -0.254 local terms energy: -130.166700 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -373.787355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.787355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.102271 (E_RNA) where: Base-Base interactions energy: -253.663 where: short stacking energy: -110.398 Base-Backbone interact. energy: -0.002 local terms energy: -120.436947 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -31.134 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -377.770229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.770229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.840462 (E_RNA) where: Base-Base interactions energy: -264.474 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.791 local terms energy: -112.576289 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -358.171950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.171950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.203938 (E_RNA) where: Base-Base interactions energy: -246.091 where: short stacking energy: -103.982 Base-Backbone interact. energy: -0.031 local terms energy: -112.081162 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -35.219 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: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -364.326295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.326295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.565989 (E_RNA) where: Base-Base interactions energy: -247.418 where: short stacking energy: -115.833 Base-Backbone interact. energy: -0.649 local terms energy: -116.499564 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -34.833 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: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -347.840732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.840732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.031340 (E_RNA) where: Base-Base interactions energy: -246.825 where: short stacking energy: -104.117 Base-Backbone interact. energy: -1.753 local terms energy: -99.453824 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -340.774861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.774861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.309382 (E_RNA) where: Base-Base interactions energy: -235.667 where: short stacking energy: -104.556 Base-Backbone interact. energy: -0.022 local terms energy: -105.620122 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -321.644926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.644926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.877070 (E_RNA) where: Base-Base interactions energy: -213.885 where: short stacking energy: -88.698 Base-Backbone interact. energy: -0.771 local terms energy: -107.221793 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -318.848942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.848942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.987811 (E_RNA) where: Base-Base interactions energy: -222.317 where: short stacking energy: -95.062 Base-Backbone interact. energy: 0.035 local terms energy: -96.706170 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -26.681 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: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -399.268660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.268660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.355429 (E_RNA) where: Base-Base interactions energy: -277.292 where: short stacking energy: -125.807 Base-Backbone interact. energy: -0.018 local terms energy: -122.045635 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -33.591 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: 233 Temperature: 0.950000 Total energy: -389.587170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.587170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.587170 (E_RNA) where: Base-Base interactions energy: -268.067 where: short stacking energy: -119.808 Base-Backbone interact. energy: 0.113 local terms energy: -121.633368 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -376.739080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.739080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.893774 (E_RNA) where: Base-Base interactions energy: -257.269 where: short stacking energy: -115.929 Base-Backbone interact. energy: -0.787 local terms energy: -118.837635 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -380.015736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.015736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.107722 (E_RNA) where: Base-Base interactions energy: -258.352 where: short stacking energy: -116.787 Base-Backbone interact. energy: -0.003 local terms energy: -121.753342 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -360.222258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.222258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.378258 (E_RNA) where: Base-Base interactions energy: -237.994 where: short stacking energy: -97.616 Base-Backbone interact. energy: -0.613 local terms energy: -121.770910 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -352.858200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.858200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.572755 (E_RNA) where: Base-Base interactions energy: -242.605 where: short stacking energy: -103.355 Base-Backbone interact. energy: -0.003 local terms energy: -110.963988 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -31.144 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: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -343.704249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.704249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.836372 (E_RNA) where: Base-Base interactions energy: -227.493 where: short stacking energy: -106.378 Base-Backbone interact. energy: -0.029 local terms energy: -116.314559 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -352.450590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.450590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.576009 (E_RNA) where: Base-Base interactions energy: -236.932 where: short stacking energy: -107.681 Base-Backbone interact. energy: -0.048 local terms energy: -115.595942 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -335.205532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.205532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.498716 (E_RNA) where: Base-Base interactions energy: -236.767 where: short stacking energy: -96.930 Base-Backbone interact. energy: -0.125 local terms energy: -98.606604 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -330.870500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.870500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.344826 (E_RNA) where: Base-Base interactions energy: -231.954 where: short stacking energy: -97.854 Base-Backbone interact. energy: -0.414 local terms energy: -98.977035 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -390.884204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.884204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.174332 (E_RNA) where: Base-Base interactions energy: -267.579 where: short stacking energy: -120.813 Base-Backbone interact. energy: -0.041 local terms energy: -123.554298 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -398.792617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.792617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.011664 (E_RNA) where: Base-Base interactions energy: -270.701 where: short stacking energy: -123.834 Base-Backbone interact. energy: -0.002 local terms energy: -128.308532 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -374.097385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.097385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.262465 (E_RNA) where: Base-Base interactions energy: -260.718 where: short stacking energy: -108.724 Base-Backbone interact. energy: -0.897 local terms energy: -112.647724 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -369.939255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.939255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.187982 (E_RNA) where: Base-Base interactions energy: -244.593 where: short stacking energy: -105.883 Base-Backbone interact. energy: -0.000 local terms energy: -125.594864 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -35.886 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: 234 Temperature: 1.100000 Total energy: -356.474860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.474860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.778538 (E_RNA) where: Base-Base interactions energy: -240.377 where: short stacking energy: -110.217 Base-Backbone interact. energy: -0.404 local terms energy: -115.996744 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -35.757 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: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -358.414925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.414925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.822986 (E_RNA) where: Base-Base interactions energy: -240.447 where: short stacking energy: -111.349 Base-Backbone interact. energy: -0.003 local terms energy: -118.373401 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -351.040568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.040568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.181637 (E_RNA) where: Base-Base interactions energy: -244.019 where: short stacking energy: -109.733 Base-Backbone interact. energy: -0.798 local terms energy: -106.364140 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -33.648 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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -325.788817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.788817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.581240 (E_RNA) where: Base-Base interactions energy: -226.223 where: short stacking energy: -98.636 Base-Backbone interact. energy: 0.091 local terms energy: -102.449843 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 2.792 (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: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -327.816342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.816342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.391683 (E_RNA) where: Base-Base interactions energy: -222.626 where: short stacking energy: -99.350 Base-Backbone interact. energy: -0.005 local terms energy: -105.760459 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -29.370 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: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -319.793603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.793603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.353371 (E_RNA) where: Base-Base interactions energy: -218.498 where: short stacking energy: -98.703 Base-Backbone interact. energy: -0.145 local terms energy: -101.709675 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -30.205 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: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -393.525352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.525352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.616053 (E_RNA) where: Base-Base interactions energy: -272.638 where: short stacking energy: -122.598 Base-Backbone interact. energy: 2.108 local terms energy: -123.086584 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -34.456 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: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -379.459819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.459819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.511998 (E_RNA) where: Base-Base interactions energy: -264.342 where: short stacking energy: -105.712 Base-Backbone interact. energy: -0.077 local terms energy: -115.092880 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -29.544 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: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -380.631277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.631277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.743628 (E_RNA) where: Base-Base interactions energy: -258.378 where: short stacking energy: -116.208 Base-Backbone interact. energy: -0.001 local terms energy: -122.364979 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -369.668705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.668705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.876284 (E_RNA) where: Base-Base interactions energy: -249.857 where: short stacking energy: -115.034 Base-Backbone interact. energy: -0.044 local terms energy: -119.976081 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -358.139077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.139077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.315296 (E_RNA) where: Base-Base interactions energy: -239.839 where: short stacking energy: -106.937 Base-Backbone interact. energy: -0.031 local terms energy: -118.445753 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -352.118480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.118480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.463901 (E_RNA) where: Base-Base interactions energy: -231.186 where: short stacking energy: -100.929 Base-Backbone interact. energy: -0.489 local terms energy: -120.788631 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -349.789084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.789084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.898066 (E_RNA) where: Base-Base interactions energy: -250.765 where: short stacking energy: -112.323 Base-Backbone interact. energy: 0.552 local terms energy: -99.684874 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -345.760972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.760972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.226605 (E_RNA) where: Base-Base interactions energy: -233.376 where: short stacking energy: -110.272 Base-Backbone interact. energy: -0.415 local terms energy: -112.435415 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -306.884446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.884446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.965592 (E_RNA) where: Base-Base interactions energy: -216.901 where: short stacking energy: -94.295 Base-Backbone interact. energy: -0.018 local terms energy: -90.047100 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -23.862 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: 235 Temperature: 1.350000 Total energy: -333.690476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.690476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.958124 (E_RNA) where: Base-Base interactions energy: -218.952 where: short stacking energy: -90.682 Base-Backbone interact. energy: -0.005 local terms energy: -115.000741 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -384.902123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.902123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.492732 (E_RNA) where: Base-Base interactions energy: -262.295 where: short stacking energy: -119.464 Base-Backbone interact. energy: -0.010 local terms energy: -123.186943 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -35.973 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: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -379.760842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.760842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.852033 (E_RNA) where: Base-Base interactions energy: -256.151 where: short stacking energy: -114.891 Base-Backbone interact. energy: -0.839 local terms energy: -122.862827 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -376.777182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.777182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.872054 (E_RNA) where: Base-Base interactions energy: -251.581 where: short stacking energy: -114.034 Base-Backbone interact. energy: 0.312 local terms energy: -125.603635 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -365.357600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.357600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.886443 (E_RNA) where: Base-Base interactions energy: -242.368 where: short stacking energy: -112.586 Base-Backbone interact. energy: -0.336 local terms energy: -123.182858 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -32.425 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: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -363.468984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.468984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.623014 (E_RNA) where: Base-Base interactions energy: -244.341 where: short stacking energy: -103.675 Base-Backbone interact. energy: -0.011 local terms energy: -119.270431 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -33.550 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -360.667978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.667978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.793978 (E_RNA) where: Base-Base interactions energy: -247.538 where: short stacking energy: -98.277 Base-Backbone interact. energy: -0.150 local terms energy: -113.105608 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -351.405812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.405812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.527726 (E_RNA) where: Base-Base interactions energy: -239.701 where: short stacking energy: -100.719 Base-Backbone interact. energy: -0.000 local terms energy: -111.826064 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -339.261160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.261160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.651110 (E_RNA) where: Base-Base interactions energy: -230.754 where: short stacking energy: -98.491 Base-Backbone interact. energy: -0.592 local terms energy: -108.305960 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -34.501 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: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -333.412107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.412107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.526588 (E_RNA) where: Base-Base interactions energy: -224.820 where: short stacking energy: -100.367 Base-Backbone interact. energy: -0.367 local terms energy: -108.339630 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -31.953 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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -304.580137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.580137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.793287 (E_RNA) where: Base-Base interactions energy: -221.133 where: short stacking energy: -86.589 Base-Backbone interact. energy: -0.172 local terms energy: -83.487487 where: bonds (distance) C4'-P energy: -8.826 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -23.917 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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -393.523894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.523894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.624559 (E_RNA) where: Base-Base interactions energy: -267.056 where: short stacking energy: -113.750 Base-Backbone interact. energy: -0.191 local terms energy: -126.377021 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -383.945823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.945823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.020711 (E_RNA) where: Base-Base interactions energy: -260.101 where: short stacking energy: -123.066 Base-Backbone interact. energy: -1.136 local terms energy: -122.783212 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -379.818633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.818633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.024591 (E_RNA) where: Base-Base interactions energy: -263.973 where: short stacking energy: -121.640 Base-Backbone interact. energy: -0.044 local terms energy: -116.007494 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -36.124 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: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -370.062494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.062494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.210678 (E_RNA) where: Base-Base interactions energy: -250.252 where: short stacking energy: -115.725 Base-Backbone interact. energy: -0.580 local terms energy: -119.378975 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -362.312336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.312336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.552634 (E_RNA) where: Base-Base interactions energy: -248.057 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.562 local terms energy: -113.933903 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -353.782063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.782063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.004271 (E_RNA) where: Base-Base interactions energy: -241.905 where: short stacking energy: -104.938 Base-Backbone interact. energy: -0.039 local terms energy: -112.060525 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -353.283301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.283301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.659138 (E_RNA) where: Base-Base interactions energy: -247.918 where: short stacking energy: -96.297 Base-Backbone interact. energy: -0.592 local terms energy: -105.149160 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -332.038906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.038906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.533839 (E_RNA) where: Base-Base interactions energy: -220.053 where: short stacking energy: -96.788 Base-Backbone interact. energy: 0.250 local terms energy: -112.731228 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -33.292 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: 237 Temperature: 1.300000 Total energy: -331.564288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.564288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.819788 (E_RNA) where: Base-Base interactions energy: -229.129 where: short stacking energy: -104.468 Base-Backbone interact. energy: -0.167 local terms energy: -102.523778 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -325.774836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.774836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.060259 (E_RNA) where: Base-Base interactions energy: -219.346 where: short stacking energy: -91.031 Base-Backbone interact. energy: 0.015 local terms energy: -106.729290 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -26.093 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: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -398.895607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.895607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.017708 (E_RNA) where: Base-Base interactions energy: -268.208 where: short stacking energy: -118.956 Base-Backbone interact. energy: -0.190 local terms energy: -130.619800 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -38.548 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: 238 Temperature: 0.950000 Total energy: -385.589313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.589313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.797211 (E_RNA) where: Base-Base interactions energy: -258.092 where: short stacking energy: -109.716 Base-Backbone interact. energy: -0.048 local terms energy: -127.656681 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -34.232 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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -376.023817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.023817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.199973 (E_RNA) where: Base-Base interactions energy: -251.520 where: short stacking energy: -115.541 Base-Backbone interact. energy: -0.095 local terms energy: -124.584806 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -373.947554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.947554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.243478 (E_RNA) where: Base-Base interactions energy: -253.327 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.277 local terms energy: -120.639273 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -34.887 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -353.970306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.970306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.330567 (E_RNA) where: Base-Base interactions energy: -237.628 where: short stacking energy: -91.828 Base-Backbone interact. energy: -0.051 local terms energy: -116.651601 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -31.264 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: 238 Temperature: 1.150000 Total energy: -334.785423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.785423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.606537 (E_RNA) where: Base-Base interactions energy: -234.830 where: short stacking energy: -96.861 Base-Backbone interact. energy: 0.442 local terms energy: -101.218315 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -27.880 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: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -343.193011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.193011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.725684 (E_RNA) where: Base-Base interactions energy: -228.049 where: short stacking energy: -102.907 Base-Backbone interact. energy: -0.361 local terms energy: -115.315999 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -32.686 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: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -336.240915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.240915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.371914 (E_RNA) where: Base-Base interactions energy: -231.244 where: short stacking energy: -97.411 Base-Backbone interact. energy: -1.028 local terms energy: -105.099143 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -31.956 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: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -331.176328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.176328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.423650 (E_RNA) where: Base-Base interactions energy: -232.457 where: short stacking energy: -96.270 Base-Backbone interact. energy: -0.515 local terms energy: -98.451175 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -29.976 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: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -312.542638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.542638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.046791 (E_RNA) where: Base-Base interactions energy: -208.387 where: short stacking energy: -96.305 Base-Backbone interact. energy: -0.049 local terms energy: -104.611471 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -398.776140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.776140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.844948 (E_RNA) where: Base-Base interactions energy: -269.098 where: short stacking energy: -124.736 Base-Backbone interact. energy: -0.025 local terms energy: -129.721912 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -388.771604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.771604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.851622 (E_RNA) where: Base-Base interactions energy: -267.032 where: short stacking energy: -118.847 Base-Backbone interact. energy: 2.447 local terms energy: -124.267134 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -379.905641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.905641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.221388 (E_RNA) where: Base-Base interactions energy: -255.409 where: short stacking energy: -118.644 Base-Backbone interact. energy: -0.005 local terms energy: -124.808062 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -38.852 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -377.980853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.980853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.123120 (E_RNA) where: Base-Base interactions energy: -255.887 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.702 local terms energy: -121.533598 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -359.699717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.699717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.263676 (E_RNA) where: Base-Base interactions energy: -259.361 where: short stacking energy: -110.909 Base-Backbone interact. energy: -0.198 local terms energy: -100.704816 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -32.731 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: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -357.734554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.734554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.037754 (E_RNA) where: Base-Base interactions energy: -239.309 where: short stacking energy: -104.502 Base-Backbone interact. energy: -0.636 local terms energy: -118.092030 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -340.718402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.718402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.075103 (E_RNA) where: Base-Base interactions energy: -239.073 where: short stacking energy: -108.268 Base-Backbone interact. energy: -0.137 local terms energy: -101.865534 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -29.716 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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -343.546183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.546183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.129087 (E_RNA) where: Base-Base interactions energy: -237.657 where: short stacking energy: -103.244 Base-Backbone interact. energy: -0.070 local terms energy: -106.401857 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -32.247 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -324.231546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.231546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.468008 (E_RNA) where: Base-Base interactions energy: -222.540 where: short stacking energy: -91.220 Base-Backbone interact. energy: -0.347 local terms energy: -101.581311 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -24.901 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: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -296.778128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.778128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.042600 (E_RNA) where: Base-Base interactions energy: -200.057 where: short stacking energy: -76.145 Base-Backbone interact. energy: -0.785 local terms energy: -96.201475 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -380.600847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.600847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.811288 (E_RNA) where: Base-Base interactions energy: -254.450 where: short stacking energy: -113.295 Base-Backbone interact. energy: -0.109 local terms energy: -126.252444 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -398.226556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.226556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.465353 (E_RNA) where: Base-Base interactions energy: -265.071 where: short stacking energy: -123.975 Base-Backbone interact. energy: -0.038 local terms energy: -133.356381 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -38.797 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: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -382.001053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.001053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.062868 (E_RNA) where: Base-Base interactions energy: -267.273 where: short stacking energy: -117.476 Base-Backbone interact. energy: -0.099 local terms energy: -114.690288 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -380.434983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.434983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.614616 (E_RNA) where: Base-Base interactions energy: -257.251 where: short stacking energy: -114.238 Base-Backbone interact. energy: -0.046 local terms energy: -123.317512 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -33.922 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -362.126759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.126759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.288547 (E_RNA) where: Base-Base interactions energy: -240.006 where: short stacking energy: -102.768 Base-Backbone interact. energy: -0.069 local terms energy: -122.213562 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -361.454373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.454373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.638420 (E_RNA) where: Base-Base interactions energy: -249.052 where: short stacking energy: -109.098 Base-Backbone interact. energy: -0.070 local terms energy: -112.516944 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -32.186 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: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -335.333110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.333110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.914759 (E_RNA) where: Base-Base interactions energy: -230.375 where: short stacking energy: -103.034 Base-Backbone interact. energy: -0.018 local terms energy: -105.522013 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -29.802 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: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -329.835996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.835996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.433971 (E_RNA) where: Base-Base interactions energy: -224.069 where: short stacking energy: -100.918 Base-Backbone interact. energy: -0.301 local terms energy: -106.064577 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -10.918 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -35.484 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: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -338.172854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.172854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.714176 (E_RNA) where: Base-Base interactions energy: -230.994 where: short stacking energy: -91.364 Base-Backbone interact. energy: -0.050 local terms energy: -107.670172 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -28.451 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: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -316.284409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.284409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.266539 (E_RNA) where: Base-Base interactions energy: -219.204 where: short stacking energy: -96.453 Base-Backbone interact. energy: -0.732 local terms energy: -97.330146 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -401.770992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.770992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.026857 (E_RNA) where: Base-Base interactions energy: -270.684 where: short stacking energy: -125.431 Base-Backbone interact. energy: -0.009 local terms energy: -131.333613 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -36.777 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: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -375.851117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.851117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.078364 (E_RNA) where: Base-Base interactions energy: -256.131 where: short stacking energy: -119.131 Base-Backbone interact. energy: -0.634 local terms energy: -119.313407 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -376.766870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.766870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.901430 (E_RNA) where: Base-Base interactions energy: -244.194 where: short stacking energy: -114.771 Base-Backbone interact. energy: -0.000 local terms energy: -132.707199 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -374.695851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.695851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.921463 (E_RNA) where: Base-Base interactions energy: -251.063 where: short stacking energy: -115.982 Base-Backbone interact. energy: 0.846 local terms energy: -124.703993 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -381.225235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.225235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.427720 (E_RNA) where: Base-Base interactions energy: -256.663 where: short stacking energy: -115.790 Base-Backbone interact. energy: 1.691 local terms energy: -126.456379 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -363.053882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.053882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.215369 (E_RNA) where: Base-Base interactions energy: -242.706 where: short stacking energy: -112.472 Base-Backbone interact. energy: -0.177 local terms energy: -120.332805 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -342.553661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.553661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.745722 (E_RNA) where: Base-Base interactions energy: -222.880 where: short stacking energy: -97.701 Base-Backbone interact. energy: -0.089 local terms energy: -119.776976 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -332.770814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.770814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.879397 (E_RNA) where: Base-Base interactions energy: -222.012 where: short stacking energy: -96.993 Base-Backbone interact. energy: -0.002 local terms energy: -110.864837 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -322.341377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.341377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.523774 (E_RNA) where: Base-Base interactions energy: -221.329 where: short stacking energy: -98.665 Base-Backbone interact. energy: -0.536 local terms energy: -100.658718 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -27.679 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: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -337.399631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.399631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.486702 (E_RNA) where: Base-Base interactions energy: -234.319 where: short stacking energy: -102.498 Base-Backbone interact. energy: -0.162 local terms energy: -103.006057 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -32.658 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: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -376.815012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.815012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.877841 (E_RNA) where: Base-Base interactions energy: -256.163 where: short stacking energy: -113.504 Base-Backbone interact. energy: -0.164 local terms energy: -120.550925 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -31.872 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -386.078243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.078243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.435795 (E_RNA) where: Base-Base interactions energy: -259.129 where: short stacking energy: -107.588 Base-Backbone interact. energy: -0.290 local terms energy: -127.017151 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -383.335036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.335036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.622122 (E_RNA) where: Base-Base interactions energy: -261.574 where: short stacking energy: -117.226 Base-Backbone interact. energy: -0.085 local terms energy: -121.963700 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -36.773 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: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -378.305604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.305604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.345761 (E_RNA) where: Base-Base interactions energy: -262.224 where: short stacking energy: -109.962 Base-Backbone interact. energy: -0.001 local terms energy: -116.120161 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -365.977672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.977672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.021367 (E_RNA) where: Base-Base interactions energy: -250.258 where: short stacking energy: -105.646 Base-Backbone interact. energy: -0.401 local terms energy: -115.362169 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -351.777619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.777619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.843510 (E_RNA) where: Base-Base interactions energy: -239.870 where: short stacking energy: -100.797 Base-Backbone interact. energy: -0.086 local terms energy: -111.888200 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -341.191598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.191598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.302159 (E_RNA) where: Base-Base interactions energy: -227.569 where: short stacking energy: -102.942 Base-Backbone interact. energy: -0.888 local terms energy: -112.844877 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -352.946943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.946943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.282839 (E_RNA) where: Base-Base interactions energy: -246.660 where: short stacking energy: -108.434 Base-Backbone interact. energy: -0.099 local terms energy: -106.523442 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -321.782108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.782108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.466140 (E_RNA) where: Base-Base interactions energy: -223.417 where: short stacking energy: -99.455 Base-Backbone interact. energy: 0.020 local terms energy: -99.069462 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -322.681046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.681046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.742936 (E_RNA) where: Base-Base interactions energy: -230.766 where: short stacking energy: -102.520 Base-Backbone interact. energy: -0.358 local terms energy: -91.619294 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -32.228 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: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -386.316101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.316101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.407069 (E_RNA) where: Base-Base interactions energy: -259.228 where: short stacking energy: -115.423 Base-Backbone interact. energy: -0.028 local terms energy: -127.151112 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -399.213362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.213362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.524764 (E_RNA) where: Base-Base interactions energy: -267.060 where: short stacking energy: -129.611 Base-Backbone interact. energy: -0.005 local terms energy: -132.459920 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -37.672 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: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -386.723529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.723529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.774034 (E_RNA) where: Base-Base interactions energy: -262.052 where: short stacking energy: -114.441 Base-Backbone interact. energy: -0.423 local terms energy: -124.299070 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -371.937733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.937733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.221584 (E_RNA) where: Base-Base interactions energy: -252.487 where: short stacking energy: -116.303 Base-Backbone interact. energy: -0.041 local terms energy: -119.693797 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -35.368 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: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -362.760096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.760096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.786686 (E_RNA) where: Base-Base interactions energy: -250.976 where: short stacking energy: -109.018 Base-Backbone interact. energy: -1.542 local terms energy: -110.268787 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -353.374390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.374390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.530231 (E_RNA) where: Base-Base interactions energy: -239.655 where: short stacking energy: -110.114 Base-Backbone interact. energy: -0.418 local terms energy: -113.456669 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -357.375739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.375739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.944108 (E_RNA) where: Base-Base interactions energy: -240.051 where: short stacking energy: -108.943 Base-Backbone interact. energy: 0.176 local terms energy: -118.069779 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -342.230119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.230119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.755842 (E_RNA) where: Base-Base interactions energy: -241.492 where: short stacking energy: -104.257 Base-Backbone interact. energy: -0.452 local terms energy: -100.811369 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -33.172 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: 243 Temperature: 1.300000 Total energy: -326.706475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.706475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.956525 (E_RNA) where: Base-Base interactions energy: -224.475 where: short stacking energy: -101.862 Base-Backbone interact. energy: -0.182 local terms energy: -102.299792 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -327.839574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.839574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.048857 (E_RNA) where: Base-Base interactions energy: -223.500 where: short stacking energy: -97.857 Base-Backbone interact. energy: -0.052 local terms energy: -104.496278 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -26.739 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: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -395.907758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.907758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.373663 (E_RNA) where: Base-Base interactions energy: -275.185 where: short stacking energy: -122.550 Base-Backbone interact. energy: -0.002 local terms energy: -121.186752 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -35.992 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: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -370.437972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.437972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.451004 (E_RNA) where: Base-Base interactions energy: -251.868 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.291 local terms energy: -118.291625 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -378.985060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.985060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.100372 (E_RNA) where: Base-Base interactions energy: -251.880 where: short stacking energy: -107.710 Base-Backbone interact. energy: -0.657 local terms energy: -126.563825 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -31.481 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: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -371.856268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.856268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.971037 (E_RNA) where: Base-Base interactions energy: -256.556 where: short stacking energy: -112.941 Base-Backbone interact. energy: -0.465 local terms energy: -114.950460 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -363.795633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.795633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.992099 (E_RNA) where: Base-Base interactions energy: -240.793 where: short stacking energy: -103.473 Base-Backbone interact. energy: -0.110 local terms energy: -123.088778 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -35.043 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -362.514089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.514089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.620866 (E_RNA) where: Base-Base interactions energy: -248.831 where: short stacking energy: -103.132 Base-Backbone interact. energy: -0.242 local terms energy: -113.547787 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -346.855920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.855920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.169791 (E_RNA) where: Base-Base interactions energy: -239.380 where: short stacking energy: -110.625 Base-Backbone interact. energy: -0.342 local terms energy: -107.447349 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -338.517236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.517236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.757249 (E_RNA) where: Base-Base interactions energy: -230.084 where: short stacking energy: -97.508 Base-Backbone interact. energy: -0.712 local terms energy: -107.961843 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -27.300 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: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -326.053983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.053983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.767371 (E_RNA) where: Base-Base interactions energy: -223.887 where: short stacking energy: -89.256 Base-Backbone interact. energy: -0.273 local terms energy: -102.607250 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -27.948 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: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -322.264311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.264311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.713169 (E_RNA) where: Base-Base interactions energy: -217.573 where: short stacking energy: -86.148 Base-Backbone interact. energy: -0.628 local terms energy: -104.511953 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -404.669854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.669854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.783470 (E_RNA) where: Base-Base interactions energy: -272.976 where: short stacking energy: -119.126 Base-Backbone interact. energy: -0.436 local terms energy: -131.371224 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -379.385114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.385114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.695796 (E_RNA) where: Base-Base interactions energy: -256.521 where: short stacking energy: -121.349 Base-Backbone interact. energy: -0.031 local terms energy: -123.142940 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -32.342 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: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -384.793106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.793106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.967412 (E_RNA) where: Base-Base interactions energy: -254.466 where: short stacking energy: -104.938 Base-Backbone interact. energy: 0.555 local terms energy: -131.056771 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -36.620 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: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -363.364837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.364837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.425613 (E_RNA) where: Base-Base interactions energy: -252.325 where: short stacking energy: -110.866 Base-Backbone interact. energy: -0.097 local terms energy: -111.003893 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -353.170849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.170849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.287368 (E_RNA) where: Base-Base interactions energy: -230.351 where: short stacking energy: -102.533 Base-Backbone interact. energy: -0.264 local terms energy: -122.672257 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -32.879 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: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -348.250147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.250147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.309539 (E_RNA) where: Base-Base interactions energy: -237.171 where: short stacking energy: -99.561 Base-Backbone interact. energy: -0.004 local terms energy: -111.135146 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -34.039 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: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -344.251630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.251630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.261981 (E_RNA) where: Base-Base interactions energy: -238.659 where: short stacking energy: -100.515 Base-Backbone interact. energy: -0.037 local terms energy: -105.566173 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -346.708521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.708521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.174135 (E_RNA) where: Base-Base interactions energy: -237.402 where: short stacking energy: -104.592 Base-Backbone interact. energy: -0.002 local terms energy: -109.769996 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -326.489436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.489436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.702232 (E_RNA) where: Base-Base interactions energy: -225.152 where: short stacking energy: -95.288 Base-Backbone interact. energy: -1.717 local terms energy: -99.833633 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -331.966843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.966843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.605118 (E_RNA) where: Base-Base interactions energy: -228.409 where: short stacking energy: -100.502 Base-Backbone interact. energy: -0.823 local terms energy: -103.373130 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -397.327869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.327869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.368410 (E_RNA) where: Base-Base interactions energy: -262.403 where: short stacking energy: -120.895 Base-Backbone interact. energy: -0.222 local terms energy: -134.743253 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -392.105368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.105368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.413669 (E_RNA) where: Base-Base interactions energy: -265.361 where: short stacking energy: -123.364 Base-Backbone interact. energy: -0.255 local terms energy: -126.797091 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -37.544 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: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -376.268812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.268812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.303461 (E_RNA) where: Base-Base interactions energy: -257.469 where: short stacking energy: -113.791 Base-Backbone interact. energy: -0.113 local terms energy: -118.721887 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -366.284339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.284339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.493960 (E_RNA) where: Base-Base interactions energy: -256.000 where: short stacking energy: -108.357 Base-Backbone interact. energy: -0.027 local terms energy: -110.467403 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -31.947 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: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -360.323583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.323583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.410439 (E_RNA) where: Base-Base interactions energy: -241.189 where: short stacking energy: -108.229 Base-Backbone interact. energy: -0.097 local terms energy: -119.124291 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -359.038473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.038473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.439329 (E_RNA) where: Base-Base interactions energy: -248.497 where: short stacking energy: -106.877 Base-Backbone interact. energy: -0.121 local terms energy: -110.820558 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -30.813 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: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -354.065279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.065279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.136592 (E_RNA) where: Base-Base interactions energy: -247.123 where: short stacking energy: -107.953 Base-Backbone interact. energy: -0.131 local terms energy: -106.882498 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -333.999393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.999393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.622095 (E_RNA) where: Base-Base interactions energy: -224.962 where: short stacking energy: -92.647 Base-Backbone interact. energy: -0.050 local terms energy: -109.609838 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -334.071255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.071255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.733609 (E_RNA) where: Base-Base interactions energy: -239.213 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.058 local terms energy: -95.463290 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -32.186 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: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -305.326480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.326480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.830158 (E_RNA) where: Base-Base interactions energy: -207.456 where: short stacking energy: -84.836 Base-Backbone interact. energy: -0.001 local terms energy: -98.372637 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -393.664295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.664295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.794502 (E_RNA) where: Base-Base interactions energy: -263.048 where: short stacking energy: -117.027 Base-Backbone interact. energy: 0.989 local terms energy: -131.735296 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -38.459 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: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -394.997086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.997086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.345301 (E_RNA) where: Base-Base interactions energy: -264.554 where: short stacking energy: -121.975 Base-Backbone interact. energy: -0.217 local terms energy: -130.574324 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -382.514601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.514601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.586146 (E_RNA) where: Base-Base interactions energy: -259.857 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.011 local terms energy: -122.717583 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -35.159 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: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -365.775037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.775037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.921314 (E_RNA) where: Base-Base interactions energy: -249.373 where: short stacking energy: -110.259 Base-Backbone interact. energy: -1.169 local terms energy: -115.379440 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -355.126122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.126122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.487904 (E_RNA) where: Base-Base interactions energy: -239.659 where: short stacking energy: -100.646 Base-Backbone interact. energy: -0.101 local terms energy: -115.728381 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -357.267416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.267416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.388809 (E_RNA) where: Base-Base interactions energy: -245.442 where: short stacking energy: -108.824 Base-Backbone interact. energy: -0.089 local terms energy: -111.857813 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -337.987821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.987821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.344698 (E_RNA) where: Base-Base interactions energy: -230.099 where: short stacking energy: -99.642 Base-Backbone interact. energy: -0.009 local terms energy: -108.236669 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -31.317 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: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -343.253877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.253877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.318013 (E_RNA) where: Base-Base interactions energy: -243.226 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.209 local terms energy: -99.883004 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -28.200 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: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -304.960273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.960273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.594412 (E_RNA) where: Base-Base interactions energy: -205.521 where: short stacking energy: -86.501 Base-Backbone interact. energy: -0.012 local terms energy: -100.062157 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -26.775 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: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -316.158580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.158580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.470538 (E_RNA) where: Base-Base interactions energy: -221.361 where: short stacking energy: -94.732 Base-Backbone interact. energy: -0.552 local terms energy: -94.557563 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -390.921429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.921429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.104581 (E_RNA) where: Base-Base interactions energy: -270.414 where: short stacking energy: -106.236 Base-Backbone interact. energy: -0.170 local terms energy: -120.520992 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -389.617715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.617715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.732185 (E_RNA) where: Base-Base interactions energy: -270.437 where: short stacking energy: -115.044 Base-Backbone interact. energy: -0.006 local terms energy: -119.289698 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -375.498590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.498590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.692983 (E_RNA) where: Base-Base interactions energy: -254.256 where: short stacking energy: -118.507 Base-Backbone interact. energy: -0.382 local terms energy: -121.054786 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -369.295942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.295942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.537648 (E_RNA) where: Base-Base interactions energy: -250.094 where: short stacking energy: -106.820 Base-Backbone interact. energy: -1.031 local terms energy: -118.412716 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -34.786 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: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -370.415921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.415921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.450568 (E_RNA) where: Base-Base interactions energy: -253.884 where: short stacking energy: -112.053 Base-Backbone interact. energy: -0.227 local terms energy: -116.339723 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -28.870 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: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -352.099915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.099915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.795813 (E_RNA) where: Base-Base interactions energy: -237.153 where: short stacking energy: -111.226 Base-Backbone interact. energy: -0.117 local terms energy: -115.525735 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -34.514 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: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -352.724064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.724064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.185243 (E_RNA) where: Base-Base interactions energy: -242.084 where: short stacking energy: -110.297 Base-Backbone interact. energy: -0.001 local terms energy: -111.100500 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -335.018385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.018385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.296857 (E_RNA) where: Base-Base interactions energy: -242.764 where: short stacking energy: -110.170 Base-Backbone interact. energy: -0.106 local terms energy: -92.427115 where: bonds (distance) C4'-P energy: -10.412 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -29.432 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: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -326.513726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.513726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.656891 (E_RNA) where: Base-Base interactions energy: -227.914 where: short stacking energy: -101.701 Base-Backbone interact. energy: 0.601 local terms energy: -99.343290 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -276.015907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.015907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.243209 (E_RNA) where: Base-Base interactions energy: -193.939 where: short stacking energy: -84.724 Base-Backbone interact. energy: -0.183 local terms energy: -86.121441 where: bonds (distance) C4'-P energy: -10.515 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -397.104546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.104546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.357245 (E_RNA) where: Base-Base interactions energy: -268.842 where: short stacking energy: -110.725 Base-Backbone interact. energy: 0.262 local terms energy: -128.777491 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -389.398466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.398466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.476228 (E_RNA) where: Base-Base interactions energy: -268.011 where: short stacking energy: -112.431 Base-Backbone interact. energy: -0.289 local terms energy: -121.177136 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -382.364795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.364795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.532816 (E_RNA) where: Base-Base interactions energy: -263.571 where: short stacking energy: -117.137 Base-Backbone interact. energy: -1.300 local terms energy: -117.661729 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -36.815 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: 249 Temperature: 1.050000 Total energy: -370.794187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.794187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.966172 (E_RNA) where: Base-Base interactions energy: -252.273 where: short stacking energy: -108.348 Base-Backbone interact. energy: -1.342 local terms energy: -117.352032 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -33.685 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: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -363.609577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.609577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.937126 (E_RNA) where: Base-Base interactions energy: -246.752 where: short stacking energy: -110.260 Base-Backbone interact. energy: -0.199 local terms energy: -116.985680 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -352.147901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.147901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.323940 (E_RNA) where: Base-Base interactions energy: -245.640 where: short stacking energy: -111.364 Base-Backbone interact. energy: -0.288 local terms energy: -106.396237 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -34.656 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: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -365.582823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.582823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.584078 (E_RNA) where: Base-Base interactions energy: -254.470 where: short stacking energy: -113.741 Base-Backbone interact. energy: -0.899 local terms energy: -110.214930 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -32.053 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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -343.196018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.196018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.511603 (E_RNA) where: Base-Base interactions energy: -238.924 where: short stacking energy: -107.308 Base-Backbone interact. energy: 0.221 local terms energy: -104.808389 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -327.447199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.447199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.671112 (E_RNA) where: Base-Base interactions energy: -222.205 where: short stacking energy: -87.113 Base-Backbone interact. energy: -0.273 local terms energy: -105.193569 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -30.266 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: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -306.229734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.229734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.501131 (E_RNA) where: Base-Base interactions energy: -213.221 where: short stacking energy: -88.552 Base-Backbone interact. energy: -0.509 local terms energy: -92.771872 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -401.671499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.671499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.725126 (E_RNA) where: Base-Base interactions energy: -275.895 where: short stacking energy: -116.865 Base-Backbone interact. energy: 0.304 local terms energy: -126.133637 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -389.342680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.342680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.471005 (E_RNA) where: Base-Base interactions energy: -267.409 where: short stacking energy: -116.215 Base-Backbone interact. energy: -0.613 local terms energy: -121.449250 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -379.746063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.746063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.009703 (E_RNA) where: Base-Base interactions energy: -257.258 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.624 local terms energy: -122.128316 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -37.682 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: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -385.071954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.071954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.276796 (E_RNA) where: Base-Base interactions energy: -256.441 where: short stacking energy: -119.330 Base-Backbone interact. energy: -0.049 local terms energy: -128.786681 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -36.284 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: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -366.650312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.650312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.755131 (E_RNA) where: Base-Base interactions energy: -255.422 where: short stacking energy: -112.970 Base-Backbone interact. energy: -0.475 local terms energy: -110.858600 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -348.806329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.806329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.179578 (E_RNA) where: Base-Base interactions energy: -238.364 where: short stacking energy: -96.981 Base-Backbone interact. energy: -0.047 local terms energy: -110.767616 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -29.352 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: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -332.575491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.575491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.642185 (E_RNA) where: Base-Base interactions energy: -237.991 where: short stacking energy: -98.346 Base-Backbone interact. energy: -0.127 local terms energy: -94.524283 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -347.329003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.329003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.367613 (E_RNA) where: Base-Base interactions energy: -234.853 where: short stacking energy: -107.390 Base-Backbone interact. energy: -0.128 local terms energy: -112.386633 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -348.338992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.338992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.672423 (E_RNA) where: Base-Base interactions energy: -235.311 where: short stacking energy: -105.438 Base-Backbone interact. energy: -0.269 local terms energy: -113.091852 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 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: -327.639059 (E_RNA) where: Base-Base interactions energy: -217.659 where: short stacking energy: -97.543 Base-Backbone interact. energy: -0.006 local terms energy: -109.973950 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -401.787726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.787726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.910281 (E_RNA) where: Base-Base interactions energy: -272.761 where: short stacking energy: -117.659 Base-Backbone interact. energy: -0.224 local terms energy: -128.925828 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -386.348127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.348127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.408275 (E_RNA) where: Base-Base interactions energy: -263.144 where: short stacking energy: -120.143 Base-Backbone interact. energy: -0.322 local terms energy: -122.941896 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -371.169298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.169298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.265670 (E_RNA) where: Base-Base interactions energy: -253.440 where: short stacking energy: -116.966 Base-Backbone interact. energy: -0.381 local terms energy: -117.444581 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -370.338930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.338930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.583496 (E_RNA) where: Base-Base interactions energy: -254.339 where: short stacking energy: -115.484 Base-Backbone interact. energy: -0.001 local terms energy: -116.243886 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -35.495 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -359.841634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.841634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.191677 (E_RNA) where: Base-Base interactions energy: -255.365 where: short stacking energy: -106.606 Base-Backbone interact. energy: -0.406 local terms energy: -104.420543 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -29.030 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: 251 Temperature: 1.150000 Total energy: -351.384507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.384507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.612780 (E_RNA) where: Base-Base interactions energy: -239.532 where: short stacking energy: -111.701 Base-Backbone interact. energy: -0.301 local terms energy: -111.779903 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -350.108509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.108509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.584632 (E_RNA) where: Base-Base interactions energy: -238.387 where: short stacking energy: -97.743 Base-Backbone interact. energy: -0.831 local terms energy: -111.367030 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -343.262895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.262895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.698701 (E_RNA) where: Base-Base interactions energy: -229.031 where: short stacking energy: -106.840 Base-Backbone interact. energy: -0.024 local terms energy: -114.644234 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -324.514584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.514584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.738302 (E_RNA) where: Base-Base interactions energy: -222.043 where: short stacking energy: -96.805 Base-Backbone interact. energy: -0.456 local terms energy: -102.239421 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -28.049 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: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -315.533710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.533710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.661760 (E_RNA) where: Base-Base interactions energy: -223.567 where: short stacking energy: -97.035 Base-Backbone interact. energy: -0.038 local terms energy: -92.057125 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -27.972 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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -388.957099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.957099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.214997 (E_RNA) where: Base-Base interactions energy: -261.719 where: short stacking energy: -122.809 Base-Backbone interact. energy: -0.014 local terms energy: -127.482223 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -38.000 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: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -380.949573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.949573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.029192 (E_RNA) where: Base-Base interactions energy: -259.865 where: short stacking energy: -119.181 Base-Backbone interact. energy: -0.697 local terms energy: -120.467121 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -377.878408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.878408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.219018 (E_RNA) where: Base-Base interactions energy: -248.570 where: short stacking energy: -118.464 Base-Backbone interact. energy: 0.382 local terms energy: -130.031448 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -368.486910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.486910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.645759 (E_RNA) where: Base-Base interactions energy: -255.079 where: short stacking energy: -112.098 Base-Backbone interact. energy: -0.673 local terms energy: -112.893026 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -361.486902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.486902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.907261 (E_RNA) where: Base-Base interactions energy: -245.196 where: short stacking energy: -106.148 Base-Backbone interact. energy: -0.002 local terms energy: -116.708777 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -30.321 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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -347.396443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.396443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.693375 (E_RNA) where: Base-Base interactions energy: -237.147 where: short stacking energy: -98.415 Base-Backbone interact. energy: -1.044 local terms energy: -109.502267 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -337.775393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.775393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.034679 (E_RNA) where: Base-Base interactions energy: -234.541 where: short stacking energy: -107.862 Base-Backbone interact. energy: -0.032 local terms energy: -103.460812 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -35.533 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: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -337.139499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.139499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.620496 (E_RNA) where: Base-Base interactions energy: -242.605 where: short stacking energy: -108.510 Base-Backbone interact. energy: -1.064 local terms energy: -93.951499 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -33.947 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: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -321.915831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.915831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.250114 (E_RNA) where: Base-Base interactions energy: -222.735 where: short stacking energy: -96.646 Base-Backbone interact. energy: -0.049 local terms energy: -99.466519 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -332.231669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.231669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.360008 (E_RNA) where: Base-Base interactions energy: -239.194 where: short stacking energy: -100.596 Base-Backbone interact. energy: -0.057 local terms energy: -93.109278 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -32.405 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: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -396.779172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.779172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.937519 (E_RNA) where: Base-Base interactions energy: -271.459 where: short stacking energy: -123.151 Base-Backbone interact. energy: -0.122 local terms energy: -125.356405 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -390.524578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.524578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.056375 (E_RNA) where: Base-Base interactions energy: -263.469 where: short stacking energy: -116.624 Base-Backbone interact. energy: -0.001 local terms energy: -127.586404 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -37.184 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: 253 Temperature: 1.000000 Total energy: -386.011177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.011177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.194063 (E_RNA) where: Base-Base interactions energy: -259.659 where: short stacking energy: -122.514 Base-Backbone interact. energy: -0.452 local terms energy: -126.083708 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -37.979 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: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -360.689583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.689583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.818239 (E_RNA) where: Base-Base interactions energy: -243.906 where: short stacking energy: -112.538 Base-Backbone interact. energy: 0.501 local terms energy: -117.412947 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -353.687622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.687622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.889159 (E_RNA) where: Base-Base interactions energy: -246.839 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.052 local terms energy: -106.997950 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -356.987907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.987907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.757998 (E_RNA) where: Base-Base interactions energy: -244.177 where: short stacking energy: -109.083 Base-Backbone interact. energy: -0.043 local terms energy: -113.538659 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -33.295 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: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -356.356393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.356393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.370501 (E_RNA) where: Base-Base interactions energy: -244.423 where: short stacking energy: -111.269 Base-Backbone interact. energy: -0.426 local terms energy: -111.520807 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -36.666 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: 253 Temperature: 1.250000 Total energy: -339.888179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.888179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.223283 (E_RNA) where: Base-Base interactions energy: -230.659 where: short stacking energy: -108.300 Base-Backbone interact. energy: -0.031 local terms energy: -109.533272 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -334.106430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.106430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.554686 (E_RNA) where: Base-Base interactions energy: -227.538 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.068 local terms energy: -106.948592 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -331.420443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.420443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.767338 (E_RNA) where: Base-Base interactions energy: -221.406 where: short stacking energy: -92.385 Base-Backbone interact. energy: -0.567 local terms energy: -109.793909 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -391.140646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.140646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.397799 (E_RNA) where: Base-Base interactions energy: -270.656 where: short stacking energy: -116.008 Base-Backbone interact. energy: -0.588 local terms energy: -120.154355 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -389.042690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.042690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.097772 (E_RNA) where: Base-Base interactions energy: -267.209 where: short stacking energy: -124.238 Base-Backbone interact. energy: -0.342 local terms energy: -121.546913 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -384.251135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.251135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.412233 (E_RNA) where: Base-Base interactions energy: -257.405 where: short stacking energy: -118.071 Base-Backbone interact. energy: -0.402 local terms energy: -126.605421 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -370.363363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.363363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.505973 (E_RNA) where: Base-Base interactions energy: -250.132 where: short stacking energy: -103.899 Base-Backbone interact. energy: -0.004 local terms energy: -120.369463 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -361.125184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.125184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.219302 (E_RNA) where: Base-Base interactions energy: -242.430 where: short stacking energy: -104.651 Base-Backbone interact. energy: -0.168 local terms energy: -118.621436 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -345.388866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.388866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.539269 (E_RNA) where: Base-Base interactions energy: -226.770 where: short stacking energy: -98.932 Base-Backbone interact. energy: -0.008 local terms energy: -118.760729 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -33.131 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: 254 Temperature: 1.200000 Total energy: -348.847427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.847427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.002966 (E_RNA) where: Base-Base interactions energy: -242.977 where: short stacking energy: -104.998 Base-Backbone interact. energy: -1.320 local terms energy: -104.706381 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -33.040 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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -339.325105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.325105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.032357 (E_RNA) where: Base-Base interactions energy: -232.547 where: short stacking energy: -95.769 Base-Backbone interact. energy: -0.689 local terms energy: -106.795892 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -29.131 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -342.232989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.232989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.244789 (E_RNA) where: Base-Base interactions energy: -225.135 where: short stacking energy: -100.194 Base-Backbone interact. energy: -0.004 local terms energy: -117.106264 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -34.930 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: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -316.710940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.710940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.999991 (E_RNA) where: Base-Base interactions energy: -217.900 where: short stacking energy: -88.897 Base-Backbone interact. energy: 0.182 local terms energy: -99.282517 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -24.681 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: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -388.969507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.969507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.184410 (E_RNA) where: Base-Base interactions energy: -256.723 where: short stacking energy: -116.143 Base-Backbone interact. energy: -0.105 local terms energy: -132.356429 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -386.558632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.558632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.892417 (E_RNA) where: Base-Base interactions energy: -266.317 where: short stacking energy: -118.886 Base-Backbone interact. energy: 0.302 local terms energy: -120.877187 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -33.088 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: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -382.182448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.182448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.658509 (E_RNA) where: Base-Base interactions energy: -257.150 where: short stacking energy: -125.052 Base-Backbone interact. energy: 0.992 local terms energy: -126.500504 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -38.039 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: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -363.009462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.009462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.017211 (E_RNA) where: Base-Base interactions energy: -242.630 where: short stacking energy: -106.077 Base-Backbone interact. energy: -0.016 local terms energy: -120.370599 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -365.137093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.137093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.571222 (E_RNA) where: Base-Base interactions energy: -249.756 where: short stacking energy: -120.324 Base-Backbone interact. energy: -0.042 local terms energy: -115.772915 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -33.946 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: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -350.326652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.326652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.409058 (E_RNA) where: Base-Base interactions energy: -244.470 where: short stacking energy: -107.684 Base-Backbone interact. energy: -0.001 local terms energy: -105.938182 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -35.455 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: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -354.229555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.229555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.754331 (E_RNA) where: Base-Base interactions energy: -238.692 where: short stacking energy: -107.685 Base-Backbone interact. energy: -0.209 local terms energy: -115.852907 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -336.322731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.322731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.413067 (E_RNA) where: Base-Base interactions energy: -238.411 where: short stacking energy: -106.660 Base-Backbone interact. energy: -0.357 local terms energy: -97.645523 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -27.579 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: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -334.140061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.140061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.335248 (E_RNA) where: Base-Base interactions energy: -240.246 where: short stacking energy: -101.410 Base-Backbone interact. energy: -0.852 local terms energy: -94.237385 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -329.983691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.983691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.566873 (E_RNA) where: Base-Base interactions energy: -227.524 where: short stacking energy: -93.849 Base-Backbone interact. energy: -0.156 local terms energy: -102.886126 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -28.670 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: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -391.765614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.765614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.982676 (E_RNA) where: Base-Base interactions energy: -264.414 where: short stacking energy: -117.515 Base-Backbone interact. energy: -0.281 local terms energy: -127.287421 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -37.880 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: 256 Temperature: 0.950000 Total energy: -388.835646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.835646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.983431 (E_RNA) where: Base-Base interactions energy: -256.644 where: short stacking energy: -116.485 Base-Backbone interact. energy: -1.300 local terms energy: -131.039724 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -367.553885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.553885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.110796 (E_RNA) where: Base-Base interactions energy: -251.543 where: short stacking energy: -109.825 Base-Backbone interact. energy: -0.013 local terms energy: -116.554385 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -30.397 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: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -374.101263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.101263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.163933 (E_RNA) where: Base-Base interactions energy: -256.044 where: short stacking energy: -113.403 Base-Backbone interact. energy: -0.633 local terms energy: -117.486655 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -373.703653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.703653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.926736 (E_RNA) where: Base-Base interactions energy: -251.996 where: short stacking energy: -118.589 Base-Backbone interact. energy: -0.626 local terms energy: -121.303994 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -362.770965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.770965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.959626 (E_RNA) where: Base-Base interactions energy: -246.716 where: short stacking energy: -106.720 Base-Backbone interact. energy: -0.005 local terms energy: -116.238251 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -33.521 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: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -342.154963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.154963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.333750 (E_RNA) where: Base-Base interactions energy: -233.706 where: short stacking energy: -91.187 Base-Backbone interact. energy: -0.018 local terms energy: -108.609659 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -33.405 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: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -350.318690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.318690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.679974 (E_RNA) where: Base-Base interactions energy: -242.162 where: short stacking energy: -103.234 Base-Backbone interact. energy: -0.002 local terms energy: -108.516390 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -327.773404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.773404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.141410 (E_RNA) where: Base-Base interactions energy: -226.302 where: short stacking energy: -97.372 Base-Backbone interact. energy: -0.066 local terms energy: -101.773235 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -328.921770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.921770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.025713 (E_RNA) where: Base-Base interactions energy: -234.070 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.001 local terms energy: -94.954114 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -395.771096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.771096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.842556 (E_RNA) where: Base-Base interactions energy: -269.193 where: short stacking energy: -118.198 Base-Backbone interact. energy: -0.007 local terms energy: -126.642245 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -386.707931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.707931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.866207 (E_RNA) where: Base-Base interactions energy: -264.471 where: short stacking energy: -127.658 Base-Backbone interact. energy: 0.564 local terms energy: -122.959344 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -371.742053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.742053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.911483 (E_RNA) where: Base-Base interactions energy: -249.944 where: short stacking energy: -109.749 Base-Backbone interact. energy: -1.457 local terms energy: -120.510922 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -376.422367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.422367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.499790 (E_RNA) where: Base-Base interactions energy: -247.970 where: short stacking energy: -111.854 Base-Backbone interact. energy: -0.372 local terms energy: -128.157765 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -37.103 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: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -363.939602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.939602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.244161 (E_RNA) where: Base-Base interactions energy: -249.359 where: short stacking energy: -109.081 Base-Backbone interact. energy: -0.049 local terms energy: -114.835970 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -30.838 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: 257 Temperature: 1.150000 Total energy: -356.061503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.061503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.221539 (E_RNA) where: Base-Base interactions energy: -250.840 where: short stacking energy: -112.464 Base-Backbone interact. energy: -0.839 local terms energy: -104.542064 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -346.013899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.013899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.096795 (E_RNA) where: Base-Base interactions energy: -242.481 where: short stacking energy: -110.642 Base-Backbone interact. energy: -0.003 local terms energy: -103.612760 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -346.225167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.225167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.520265 (E_RNA) where: Base-Base interactions energy: -236.355 where: short stacking energy: -106.425 Base-Backbone interact. energy: -0.757 local terms energy: -109.408084 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -35.428 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: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -327.431010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.431010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.535866 (E_RNA) where: Base-Base interactions energy: -235.118 where: short stacking energy: -101.889 Base-Backbone interact. energy: 0.353 local terms energy: -92.771170 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -318.453581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.453581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.004006 (E_RNA) where: Base-Base interactions energy: -223.211 where: short stacking energy: -97.327 Base-Backbone interact. energy: 1.284 local terms energy: -97.076638 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -396.547358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.547358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.585548 (E_RNA) where: Base-Base interactions energy: -275.609 where: short stacking energy: -125.236 Base-Backbone interact. energy: -0.005 local terms energy: -120.971426 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -391.517939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.517939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.545024 (E_RNA) where: Base-Base interactions energy: -264.753 where: short stacking energy: -118.518 Base-Backbone interact. energy: -0.215 local terms energy: -126.576555 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -368.388122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.388122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.506116 (E_RNA) where: Base-Base interactions energy: -251.584 where: short stacking energy: -113.087 Base-Backbone interact. energy: -0.468 local terms energy: -116.453407 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -369.356524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.356524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.911856 (E_RNA) where: Base-Base interactions energy: -259.694 where: short stacking energy: -120.754 Base-Backbone interact. energy: -0.001 local terms energy: -110.216522 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -35.605 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: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -364.503801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.503801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.954382 (E_RNA) where: Base-Base interactions energy: -241.528 where: short stacking energy: -111.012 Base-Backbone interact. energy: -0.646 local terms energy: -122.779413 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -361.579067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.579067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.720619 (E_RNA) where: Base-Base interactions energy: -246.623 where: short stacking energy: -106.268 Base-Backbone interact. energy: -0.742 local terms energy: -114.354894 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -31.543 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: 258 Temperature: 1.200000 Total energy: -342.408051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.408051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.313422 (E_RNA) where: Base-Base interactions energy: -225.217 where: short stacking energy: -104.908 Base-Backbone interact. energy: -0.886 local terms energy: -117.209732 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -340.014132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.014132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.988735 (E_RNA) where: Base-Base interactions energy: -232.502 where: short stacking energy: -102.840 Base-Backbone interact. energy: -0.632 local terms energy: -107.854584 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -338.301306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.301306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.444309 (E_RNA) where: Base-Base interactions energy: -236.840 where: short stacking energy: -99.082 Base-Backbone interact. energy: -0.389 local terms energy: -101.215426 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -334.319419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.319419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.594370 (E_RNA) where: Base-Base interactions energy: -234.583 where: short stacking energy: -105.786 Base-Backbone interact. energy: 3.371 local terms energy: -103.382639 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -393.073969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.073969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.096351 (E_RNA) where: Base-Base interactions energy: -266.698 where: short stacking energy: -123.024 Base-Backbone interact. energy: -1.085 local terms energy: -125.313418 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -388.811996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.811996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.145202 (E_RNA) where: Base-Base interactions energy: -268.838 where: short stacking energy: -115.192 Base-Backbone interact. energy: -0.445 local terms energy: -119.861670 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -35.655 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: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -381.542004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.542004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.692011 (E_RNA) where: Base-Base interactions energy: -264.394 where: short stacking energy: -124.800 Base-Backbone interact. energy: -0.011 local terms energy: -117.286518 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -373.310061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.310061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.815218 (E_RNA) where: Base-Base interactions energy: -250.912 where: short stacking energy: -116.734 Base-Backbone interact. energy: -0.095 local terms energy: -122.808033 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -35.422 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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -360.739812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.739812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.969463 (E_RNA) where: Base-Base interactions energy: -243.964 where: short stacking energy: -103.851 Base-Backbone interact. energy: -0.038 local terms energy: -116.966821 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -352.266544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.266544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.646471 (E_RNA) where: Base-Base interactions energy: -240.535 where: short stacking energy: -112.827 Base-Backbone interact. energy: -0.574 local terms energy: -111.537159 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -346.398673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.398673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.491572 (E_RNA) where: Base-Base interactions energy: -237.095 where: short stacking energy: -106.780 Base-Backbone interact. energy: -0.895 local terms energy: -108.501262 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -30.103 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: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -342.603556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.603556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.972205 (E_RNA) where: Base-Base interactions energy: -240.849 where: short stacking energy: -104.051 Base-Backbone interact. energy: -0.012 local terms energy: -102.111369 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -324.939977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.939977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.022473 (E_RNA) where: Base-Base interactions energy: -221.235 where: short stacking energy: -94.572 Base-Backbone interact. energy: -0.003 local terms energy: -104.784449 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -327.195471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.195471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.305541 (E_RNA) where: Base-Base interactions energy: -221.206 where: short stacking energy: -97.911 Base-Backbone interact. energy: -0.001 local terms energy: -106.099251 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -29.880 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: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -390.080743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.080743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.262300 (E_RNA) where: Base-Base interactions energy: -266.155 where: short stacking energy: -103.450 Base-Backbone interact. energy: 0.168 local terms energy: -124.275232 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -391.319224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.319224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.482246 (E_RNA) where: Base-Base interactions energy: -264.996 where: short stacking energy: -120.128 Base-Backbone interact. energy: -0.005 local terms energy: -126.480927 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -378.167030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.167030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.227765 (E_RNA) where: Base-Base interactions energy: -256.332 where: short stacking energy: -116.026 Base-Backbone interact. energy: -0.026 local terms energy: -121.869177 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -372.808965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.808965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.030726 (E_RNA) where: Base-Base interactions energy: -248.988 where: short stacking energy: -106.814 Base-Backbone interact. energy: -0.618 local terms energy: -123.425044 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -33.126 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: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -368.138264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.138264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.364734 (E_RNA) where: Base-Base interactions energy: -252.469 where: short stacking energy: -110.849 Base-Backbone interact. energy: 2.110 local terms energy: -118.005625 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -360.730213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.730213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.811010 (E_RNA) where: Base-Base interactions energy: -245.704 where: short stacking energy: -112.374 Base-Backbone interact. energy: -0.525 local terms energy: -114.582411 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -344.862465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.862465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.172377 (E_RNA) where: Base-Base interactions energy: -239.574 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.004 local terms energy: -105.595211 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -339.892986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.892986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.442959 (E_RNA) where: Base-Base interactions energy: -233.924 where: short stacking energy: -99.929 Base-Backbone interact. energy: -0.142 local terms energy: -106.377323 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -32.502 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: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -318.700014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.700014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.514738 (E_RNA) where: Base-Base interactions energy: -219.941 where: short stacking energy: -90.319 Base-Backbone interact. energy: -0.039 local terms energy: -99.534164 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -322.035933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.035933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.214494 (E_RNA) where: Base-Base interactions energy: -219.221 where: short stacking energy: -97.641 Base-Backbone interact. energy: -0.184 local terms energy: -102.809463 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -30.241 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: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -393.796096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.796096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.817496 (E_RNA) where: Base-Base interactions energy: -271.731 where: short stacking energy: -124.558 Base-Backbone interact. energy: -2.777 local terms energy: -119.309387 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -38.986 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -395.915004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.915004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.385410 (E_RNA) where: Base-Base interactions energy: -276.848 where: short stacking energy: -120.848 Base-Backbone interact. energy: -0.505 local terms energy: -119.032088 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -36.632 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -372.761430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.761430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.995657 (E_RNA) where: Base-Base interactions energy: -243.745 where: short stacking energy: -113.069 Base-Backbone interact. energy: -0.528 local terms energy: -128.722615 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -369.349550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.349550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.572624 (E_RNA) where: Base-Base interactions energy: -248.234 where: short stacking energy: -113.719 Base-Backbone interact. energy: -0.346 local terms energy: -120.992701 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -35.472 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: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -360.457913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.457913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.132374 (E_RNA) where: Base-Base interactions energy: -242.351 where: short stacking energy: -102.715 Base-Backbone interact. energy: -0.075 local terms energy: -118.706666 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -357.110907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.110907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.311714 (E_RNA) where: Base-Base interactions energy: -250.726 where: short stacking energy: -110.549 Base-Backbone interact. energy: -0.067 local terms energy: -106.518483 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -30.945 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: 261 Temperature: 1.200000 Total energy: -349.030036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.030036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.222934 (E_RNA) where: Base-Base interactions energy: -248.874 where: short stacking energy: -111.009 Base-Backbone interact. energy: -0.084 local terms energy: -100.265135 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -33.311 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: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -338.811244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.811244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.898239 (E_RNA) where: Base-Base interactions energy: -239.052 where: short stacking energy: -94.386 Base-Backbone interact. energy: -0.169 local terms energy: -99.677537 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -31.936 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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -342.521129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.521129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.812973 (E_RNA) where: Base-Base interactions energy: -234.521 where: short stacking energy: -99.581 Base-Backbone interact. energy: -0.684 local terms energy: -107.607277 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -312.170046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.170046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.418428 (E_RNA) where: Base-Base interactions energy: -219.141 where: short stacking energy: -94.729 Base-Backbone interact. energy: -0.236 local terms energy: -95.041290 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -396.477450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.477450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.520012 (E_RNA) where: Base-Base interactions energy: -269.983 where: short stacking energy: -119.705 Base-Backbone interact. energy: -0.592 local terms energy: -125.945160 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -37.216 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: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -390.591568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.591568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.623300 (E_RNA) where: Base-Base interactions energy: -262.099 where: short stacking energy: -116.156 Base-Backbone interact. energy: -0.190 local terms energy: -128.333752 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -379.337043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.337043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.358341 (E_RNA) where: Base-Base interactions energy: -261.550 where: short stacking energy: -113.350 Base-Backbone interact. energy: -0.018 local terms energy: -117.790301 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -366.677131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.677131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.114577 (E_RNA) where: Base-Base interactions energy: -254.722 where: short stacking energy: -104.160 Base-Backbone interact. energy: -0.321 local terms energy: -112.071878 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -32.295 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: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -355.155904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.155904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.389176 (E_RNA) where: Base-Base interactions energy: -244.679 where: short stacking energy: -109.099 Base-Backbone interact. energy: -0.557 local terms energy: -110.153476 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -355.358395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.358395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.608623 (E_RNA) where: Base-Base interactions energy: -246.390 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.857 local terms energy: -108.361016 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -32.334 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: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -355.037196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.037196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.110310 (E_RNA) where: Base-Base interactions energy: -237.532 where: short stacking energy: -105.684 Base-Backbone interact. energy: -1.226 local terms energy: -116.351579 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -33.895 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: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -349.466511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.466511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.802308 (E_RNA) where: Base-Base interactions energy: -240.155 where: short stacking energy: -108.260 Base-Backbone interact. energy: -0.313 local terms energy: -109.334841 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -280.580718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.580718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.509495 (E_RNA) where: Base-Base interactions energy: -187.795 where: short stacking energy: -74.928 Base-Backbone interact. energy: -0.060 local terms energy: -94.655178 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -276.653306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.653306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.288269 (E_RNA) where: Base-Base interactions energy: -180.969 where: short stacking energy: -74.108 Base-Backbone interact. energy: -1.356 local terms energy: -94.963111 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -400.901778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.901778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.019376 (E_RNA) where: Base-Base interactions energy: -270.397 where: short stacking energy: -122.450 Base-Backbone interact. energy: -0.063 local terms energy: -130.559972 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -384.548858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.548858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.747323 (E_RNA) where: Base-Base interactions energy: -263.973 where: short stacking energy: -119.130 Base-Backbone interact. energy: -0.804 local terms energy: -119.970497 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -34.949 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -381.749227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.749227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.811398 (E_RNA) where: Base-Base interactions energy: -264.500 where: short stacking energy: -115.097 Base-Backbone interact. energy: -0.297 local terms energy: -117.013934 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -34.831 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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -363.842555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.842555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.987692 (E_RNA) where: Base-Base interactions energy: -253.866 where: short stacking energy: -108.785 Base-Backbone interact. energy: -0.097 local terms energy: -110.023868 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -28.918 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: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -372.367793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.367793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.400004 (E_RNA) where: Base-Base interactions energy: -253.720 where: short stacking energy: -113.766 Base-Backbone interact. energy: -0.032 local terms energy: -118.648068 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -32.581 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: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -360.904801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.904801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.972028 (E_RNA) where: Base-Base interactions energy: -247.975 where: short stacking energy: -110.054 Base-Backbone interact. energy: -0.269 local terms energy: -112.727478 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -31.879 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: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -351.775801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.775801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.868319 (E_RNA) where: Base-Base interactions energy: -240.014 where: short stacking energy: -107.784 Base-Backbone interact. energy: -0.051 local terms energy: -111.803635 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -30.813 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: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -341.461007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.461007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.758845 (E_RNA) where: Base-Base interactions energy: -234.848 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.004 local terms energy: -106.906742 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -31.613 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: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -335.457879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.457879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.607303 (E_RNA) where: Base-Base interactions energy: -227.767 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.944 local terms energy: -106.896267 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -326.840821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.840821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.233248 (E_RNA) where: Base-Base interactions energy: -221.516 where: short stacking energy: -94.821 Base-Backbone interact. energy: -0.038 local terms energy: -105.679622 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -26.943 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: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -394.786970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.786970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.814617 (E_RNA) where: Base-Base interactions energy: -270.279 where: short stacking energy: -123.348 Base-Backbone interact. energy: -0.022 local terms energy: -124.513550 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -393.636814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.636814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.819671 (E_RNA) where: Base-Base interactions energy: -262.235 where: short stacking energy: -121.025 Base-Backbone interact. energy: -0.839 local terms energy: -130.745862 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -377.135787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.135787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.255191 (E_RNA) where: Base-Base interactions energy: -257.146 where: short stacking energy: -119.851 Base-Backbone interact. energy: -0.001 local terms energy: -120.108370 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -372.441466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.441466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.825447 (E_RNA) where: Base-Base interactions energy: -253.713 where: short stacking energy: -102.849 Base-Backbone interact. energy: -0.127 local terms energy: -118.985631 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -33.686 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: 264 Temperature: 1.100000 Total energy: -378.312849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.312849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.687489 (E_RNA) where: Base-Base interactions energy: -256.955 where: short stacking energy: -112.016 Base-Backbone interact. energy: -0.078 local terms energy: -121.654813 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -347.873916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.873916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.242154 (E_RNA) where: Base-Base interactions energy: -231.660 where: short stacking energy: -106.600 Base-Backbone interact. energy: -0.292 local terms energy: -116.290738 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -345.043130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.043130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.237100 (E_RNA) where: Base-Base interactions energy: -241.778 where: short stacking energy: -102.972 Base-Backbone interact. energy: -0.007 local terms energy: -103.451407 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -32.269 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: 264 Temperature: 1.250000 Total energy: -331.161933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.161933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.397490 (E_RNA) where: Base-Base interactions energy: -224.732 where: short stacking energy: -103.723 Base-Backbone interact. energy: -0.126 local terms energy: -106.538717 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -32.124 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: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -333.511352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.511352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.773396 (E_RNA) where: Base-Base interactions energy: -232.692 where: short stacking energy: -99.473 Base-Backbone interact. energy: 1.761 local terms energy: -102.842990 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -332.734252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.734252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.071953 (E_RNA) where: Base-Base interactions energy: -224.973 where: short stacking energy: -97.975 Base-Backbone interact. energy: -0.294 local terms energy: -107.805514 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -29.555 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: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -393.089827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.089827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.475340 (E_RNA) where: Base-Base interactions energy: -266.161 where: short stacking energy: -117.747 Base-Backbone interact. energy: -0.272 local terms energy: -127.041951 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -398.134520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.134520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.375759 (E_RNA) where: Base-Base interactions energy: -271.382 where: short stacking energy: -122.336 Base-Backbone interact. energy: -0.002 local terms energy: -126.990956 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -35.291 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -384.083059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.083059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.244971 (E_RNA) where: Base-Base interactions energy: -267.711 where: short stacking energy: -123.705 Base-Backbone interact. energy: -0.498 local terms energy: -116.035584 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -34.472 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: 265 Temperature: 1.050000 Total energy: -366.342105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.342105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.552006 (E_RNA) where: Base-Base interactions energy: -253.981 where: short stacking energy: -115.540 Base-Backbone interact. energy: -0.005 local terms energy: -112.566606 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -36.315 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: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -359.823620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.823620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.105367 (E_RNA) where: Base-Base interactions energy: -245.581 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.628 local terms energy: -113.896463 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -33.011 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: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -360.352572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.352572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.723301 (E_RNA) where: Base-Base interactions energy: -245.383 where: short stacking energy: -110.652 Base-Backbone interact. energy: -0.018 local terms energy: -115.322354 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -342.111604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.111604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.273372 (E_RNA) where: Base-Base interactions energy: -229.791 where: short stacking energy: -96.226 Base-Backbone interact. energy: -0.108 local terms energy: -112.373939 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -28.356 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: 265 Temperature: 1.250000 Total energy: -350.527042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.527042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.732328 (E_RNA) where: Base-Base interactions energy: -240.861 where: short stacking energy: -101.992 Base-Backbone interact. energy: -0.003 local terms energy: -109.868315 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -31.006 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: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -339.329758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.329758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.507283 (E_RNA) where: Base-Base interactions energy: -226.395 where: short stacking energy: -99.846 Base-Backbone interact. energy: -1.748 local terms energy: -111.364236 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -319.823690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.823690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.099940 (E_RNA) where: Base-Base interactions energy: -213.316 where: short stacking energy: -97.515 Base-Backbone interact. energy: -0.544 local terms energy: -106.239900 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -27.510 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: 266 Temperature: 0.900000 Total energy: -394.407965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.407965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.504954 (E_RNA) where: Base-Base interactions energy: -268.279 where: short stacking energy: -125.791 Base-Backbone interact. energy: 0.285 local terms energy: -126.511050 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -383.924119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.924119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.959171 (E_RNA) where: Base-Base interactions energy: -258.158 where: short stacking energy: -121.178 Base-Backbone interact. energy: -0.010 local terms energy: -125.791134 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -372.358067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.358067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.696206 (E_RNA) where: Base-Base interactions energy: -248.095 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.012 local terms energy: -124.589876 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -370.051628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.051628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.235870 (E_RNA) where: Base-Base interactions energy: -249.882 where: short stacking energy: -110.167 Base-Backbone interact. energy: -0.992 local terms energy: -119.361896 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -35.811 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: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -360.603744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.603744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.683773 (E_RNA) where: Base-Base interactions energy: -243.958 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.097 local terms energy: -116.628899 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -354.982656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.982656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.072600 (E_RNA) where: Base-Base interactions energy: -238.230 where: short stacking energy: -107.614 Base-Backbone interact. energy: -0.003 local terms energy: -116.839730 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -32.969 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: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -354.779172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.779172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.881766 (E_RNA) where: Base-Base interactions energy: -248.174 where: short stacking energy: -106.779 Base-Backbone interact. energy: -0.037 local terms energy: -106.670646 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -33.799 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: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -349.010102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.010102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.354419 (E_RNA) where: Base-Base interactions energy: -241.873 where: short stacking energy: -113.941 Base-Backbone interact. energy: -0.004 local terms energy: -107.477676 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -335.946997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.946997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.466056 (E_RNA) where: Base-Base interactions energy: -234.503 where: short stacking energy: -112.568 Base-Backbone interact. energy: -0.086 local terms energy: -101.876854 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -10.160 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -34.939 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -326.934305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.934305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.263886 (E_RNA) where: Base-Base interactions energy: -225.251 where: short stacking energy: -99.787 Base-Backbone interact. energy: -0.729 local terms energy: -101.283908 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -393.634931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.634931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.931694 (E_RNA) where: Base-Base interactions energy: -268.188 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.859 local terms energy: -124.884280 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -385.857192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.857192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.030337 (E_RNA) where: Base-Base interactions energy: -261.649 where: short stacking energy: -115.412 Base-Backbone interact. energy: -0.000 local terms energy: -124.381518 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -362.646467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.646467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.814110 (E_RNA) where: Base-Base interactions energy: -246.245 where: short stacking energy: -111.835 Base-Backbone interact. energy: -0.004 local terms energy: -116.564943 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -33.839 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: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -370.721791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.721791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.790619 (E_RNA) where: Base-Base interactions energy: -252.756 where: short stacking energy: -116.267 Base-Backbone interact. energy: -0.080 local terms energy: -117.954241 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -38.354 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: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -352.232346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.232346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.307505 (E_RNA) where: Base-Base interactions energy: -250.763 where: short stacking energy: -106.927 Base-Backbone interact. energy: -0.065 local terms energy: -101.479729 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -29.786 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: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -362.173126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.173126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.604706 (E_RNA) where: Base-Base interactions energy: -249.147 where: short stacking energy: -110.767 Base-Backbone interact. energy: -0.094 local terms energy: -113.363022 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -37.293 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: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -373.421051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.421051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.863054 (E_RNA) where: Base-Base interactions energy: -249.581 where: short stacking energy: -110.389 Base-Backbone interact. energy: -0.011 local terms energy: -124.270700 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -33.935 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: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -342.122340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.122340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.402907 (E_RNA) where: Base-Base interactions energy: -228.684 where: short stacking energy: -101.919 Base-Backbone interact. energy: -0.048 local terms energy: -113.670797 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -32.652 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: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -343.597334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.597334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.975293 (E_RNA) where: Base-Base interactions energy: -233.130 where: short stacking energy: -102.836 Base-Backbone interact. energy: -0.054 local terms energy: -110.790840 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -332.543535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.543535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.797750 (E_RNA) where: Base-Base interactions energy: -228.060 where: short stacking energy: -96.667 Base-Backbone interact. energy: -0.110 local terms energy: -104.627502 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -391.348053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.348053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.535758 (E_RNA) where: Base-Base interactions energy: -269.383 where: short stacking energy: -117.547 Base-Backbone interact. energy: 0.578 local terms energy: -122.730751 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -384.011857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.011857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.624924 (E_RNA) where: Base-Base interactions energy: -267.398 where: short stacking energy: -117.526 Base-Backbone interact. energy: -0.007 local terms energy: -117.219641 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -35.025 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: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -381.462264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.462264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.542204 (E_RNA) where: Base-Base interactions energy: -257.798 where: short stacking energy: -114.113 Base-Backbone interact. energy: -0.045 local terms energy: -123.698567 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -375.586053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.586053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.725954 (E_RNA) where: Base-Base interactions energy: -257.951 where: short stacking energy: -110.813 Base-Backbone interact. energy: -0.070 local terms energy: -117.704892 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -359.490401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.490401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.629818 (E_RNA) where: Base-Base interactions energy: -244.084 where: short stacking energy: -99.098 Base-Backbone interact. energy: -0.163 local terms energy: -115.383091 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -31.883 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: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -350.701684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.701684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.888494 (E_RNA) where: Base-Base interactions energy: -240.051 where: short stacking energy: -109.194 Base-Backbone interact. energy: -0.101 local terms energy: -110.735826 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -35.764 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: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -341.288442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.288442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.571436 (E_RNA) where: Base-Base interactions energy: -240.829 where: short stacking energy: -106.373 Base-Backbone interact. energy: -0.014 local terms energy: -100.729305 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -339.612124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.612124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.936210 (E_RNA) where: Base-Base interactions energy: -231.115 where: short stacking energy: -101.367 Base-Backbone interact. energy: 0.184 local terms energy: -109.005003 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -36.655 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -336.749200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.749200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.107977 (E_RNA) where: Base-Base interactions energy: -227.438 where: short stacking energy: -95.657 Base-Backbone interact. energy: -0.117 local terms energy: -109.552900 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -333.077461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.077461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.327603 (E_RNA) where: Base-Base interactions energy: -228.933 where: short stacking energy: -98.925 Base-Backbone interact. energy: -0.297 local terms energy: -104.097205 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -392.485021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.485021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.558314 (E_RNA) where: Base-Base interactions energy: -269.192 where: short stacking energy: -124.839 Base-Backbone interact. energy: -0.008 local terms energy: -123.358144 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -36.834 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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -393.783116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.783116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.798686 (E_RNA) where: Base-Base interactions energy: -271.214 where: short stacking energy: -120.382 Base-Backbone interact. energy: -0.015 local terms energy: -122.570041 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -35.206 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: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -376.330925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.330925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.632894 (E_RNA) where: Base-Base interactions energy: -252.481 where: short stacking energy: -111.388 Base-Backbone interact. energy: -0.703 local terms energy: -123.448589 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -35.278 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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -364.366973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.366973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.392824 (E_RNA) where: Base-Base interactions energy: -246.161 where: short stacking energy: -105.159 Base-Backbone interact. energy: -0.019 local terms energy: -118.212744 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -360.575485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.575485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.755598 (E_RNA) where: Base-Base interactions energy: -243.101 where: short stacking energy: -108.845 Base-Backbone interact. energy: -0.157 local terms energy: -117.497540 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -33.447 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: 269 Temperature: 1.150000 Total energy: -365.217210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.217210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.309168 (E_RNA) where: Base-Base interactions energy: -251.840 where: short stacking energy: -107.734 Base-Backbone interact. energy: -0.613 local terms energy: -112.856521 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -355.474523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.474523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.659208 (E_RNA) where: Base-Base interactions energy: -239.336 where: short stacking energy: -104.760 Base-Backbone interact. energy: -0.001 local terms energy: -116.321985 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -337.247475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.247475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.378314 (E_RNA) where: Base-Base interactions energy: -238.150 where: short stacking energy: -102.899 Base-Backbone interact. energy: -0.536 local terms energy: -98.692431 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -337.824170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.824170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.906077 (E_RNA) where: Base-Base interactions energy: -234.712 where: short stacking energy: -97.569 Base-Backbone interact. energy: -0.041 local terms energy: -103.152727 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -31.010 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: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -327.793000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.793000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.002014 (E_RNA) where: Base-Base interactions energy: -232.880 where: short stacking energy: -103.834 Base-Backbone interact. energy: -0.056 local terms energy: -95.066444 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -8.154 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -28.724 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: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -394.031113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.031113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.201427 (E_RNA) where: Base-Base interactions energy: -270.601 where: short stacking energy: -126.476 Base-Backbone interact. energy: -0.021 local terms energy: -123.579187 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -389.826491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.826491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.212241 (E_RNA) where: Base-Base interactions energy: -261.527 where: short stacking energy: -117.312 Base-Backbone interact. energy: -0.049 local terms energy: -128.636010 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -39.047 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: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -370.119922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.119922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.244383 (E_RNA) where: Base-Base interactions energy: -250.931 where: short stacking energy: -112.598 Base-Backbone interact. energy: 0.277 local terms energy: -119.590302 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -366.448455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.448455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.522383 (E_RNA) where: Base-Base interactions energy: -247.629 where: short stacking energy: -108.970 Base-Backbone interact. energy: -0.112 local terms energy: -118.781935 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -34.841 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: 270 Temperature: 1.100000 Total energy: -364.365161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.365161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.670965 (E_RNA) where: Base-Base interactions energy: -246.072 where: short stacking energy: -105.826 Base-Backbone interact. energy: -0.004 local terms energy: -118.595302 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -35.392 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: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -358.072138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.072138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.476690 (E_RNA) where: Base-Base interactions energy: -251.364 where: short stacking energy: -110.261 Base-Backbone interact. energy: -0.399 local terms energy: -106.713723 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -351.194274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.194274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.213055 (E_RNA) where: Base-Base interactions energy: -240.287 where: short stacking energy: -111.100 Base-Backbone interact. energy: -0.306 local terms energy: -110.619987 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -32.936 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: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -350.475936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.475936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.813478 (E_RNA) where: Base-Base interactions energy: -236.776 where: short stacking energy: -105.400 Base-Backbone interact. energy: -0.985 local terms energy: -113.052690 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -29.784 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: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -342.906722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.906722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.032855 (E_RNA) where: Base-Base interactions energy: -231.692 where: short stacking energy: -104.186 Base-Backbone interact. energy: -0.009 local terms energy: -111.332372 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -328.192259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.192259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.342926 (E_RNA) where: Base-Base interactions energy: -233.964 where: short stacking energy: -96.636 Base-Backbone interact. energy: -0.234 local terms energy: -94.144284 where: bonds (distance) C4'-P energy: -9.736 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -29.432 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: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -400.100190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.100190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.256586 (E_RNA) where: Base-Base interactions energy: -267.728 where: short stacking energy: -120.253 Base-Backbone interact. energy: -0.222 local terms energy: -132.306701 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -36.666 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: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -388.791966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.791966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.922355 (E_RNA) where: Base-Base interactions energy: -261.084 where: short stacking energy: -118.870 Base-Backbone interact. energy: -0.022 local terms energy: -127.816485 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -388.422168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.422168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.529124 (E_RNA) where: Base-Base interactions energy: -260.244 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.613 local terms energy: -127.671612 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -370.247798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.247798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.299486 (E_RNA) where: Base-Base interactions energy: -253.309 where: short stacking energy: -110.727 Base-Backbone interact. energy: -0.548 local terms energy: -116.442143 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -363.661840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.661840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.118413 (E_RNA) where: Base-Base interactions energy: -247.453 where: short stacking energy: -105.729 Base-Backbone interact. energy: -0.232 local terms energy: -116.433794 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -32.818 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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -362.216899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.216899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.258884 (E_RNA) where: Base-Base interactions energy: -248.249 where: short stacking energy: -111.538 Base-Backbone interact. energy: -0.249 local terms energy: -113.760796 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -349.151497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.151497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.560302 (E_RNA) where: Base-Base interactions energy: -241.682 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.491 local terms energy: -107.387177 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -334.474774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.474774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.625184 (E_RNA) where: Base-Base interactions energy: -226.394 where: short stacking energy: -98.613 Base-Backbone interact. energy: -0.018 local terms energy: -108.213624 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -32.869 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: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -329.753028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.753028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.176161 (E_RNA) where: Base-Base interactions energy: -227.362 where: short stacking energy: -102.388 Base-Backbone interact. energy: -0.087 local terms energy: -102.727315 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -29.702 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: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -328.912498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.912498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.098543 (E_RNA) where: Base-Base interactions energy: -217.004 where: short stacking energy: -95.733 Base-Backbone interact. energy: 0.267 local terms energy: -112.361437 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -33.143 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: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -394.284875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.284875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.340191 (E_RNA) where: Base-Base interactions energy: -270.888 where: short stacking energy: -124.678 Base-Backbone interact. energy: -0.308 local terms energy: -123.144082 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -36.624 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: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -381.928635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.928635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.263984 (E_RNA) where: Base-Base interactions energy: -259.209 where: short stacking energy: -114.958 Base-Backbone interact. energy: -0.059 local terms energy: -122.995972 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -376.536611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.536611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.623929 (E_RNA) where: Base-Base interactions energy: -260.334 where: short stacking energy: -113.270 Base-Backbone interact. energy: -0.114 local terms energy: -116.176241 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -382.051879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.051879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.682786 (E_RNA) where: Base-Base interactions energy: -267.532 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.637 local terms energy: -114.513915 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -34.090 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: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -365.516266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.516266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.975279 (E_RNA) where: Base-Base interactions energy: -253.737 where: short stacking energy: -107.608 Base-Backbone interact. energy: -0.161 local terms energy: -112.077278 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -362.663924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.663924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.115573 (E_RNA) where: Base-Base interactions energy: -246.425 where: short stacking energy: -112.306 Base-Backbone interact. energy: -0.178 local terms energy: -116.513366 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -346.323286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.323286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.391140 (E_RNA) where: Base-Base interactions energy: -251.552 where: short stacking energy: -105.794 Base-Backbone interact. energy: -0.471 local terms energy: -94.367955 where: bonds (distance) C4'-P energy: -7.751 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -344.653197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.653197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.851899 (E_RNA) where: Base-Base interactions energy: -235.524 where: short stacking energy: -103.772 Base-Backbone interact. energy: -0.313 local terms energy: -109.015182 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -326.947224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.947224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.206349 (E_RNA) where: Base-Base interactions energy: -234.223 where: short stacking energy: -106.389 Base-Backbone interact. energy: 0.092 local terms energy: -93.074693 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -33.017 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -340.697010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.697010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.306916 (E_RNA) where: Base-Base interactions energy: -231.095 where: short stacking energy: -100.565 Base-Backbone interact. energy: -0.039 local terms energy: -110.172761 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -28.682 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: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -393.563993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.563993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.693558 (E_RNA) where: Base-Base interactions energy: -270.589 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.839 local terms energy: -122.265478 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -34.763 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -384.313892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.313892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.385026 (E_RNA) where: Base-Base interactions energy: -257.220 where: short stacking energy: -114.704 Base-Backbone interact. energy: -0.002 local terms energy: -127.162957 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -375.213930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.213930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.353118 (E_RNA) where: Base-Base interactions energy: -254.216 where: short stacking energy: -115.733 Base-Backbone interact. energy: -0.281 local terms energy: -120.855866 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -374.599591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.599591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.365649 (E_RNA) where: Base-Base interactions energy: -251.925 where: short stacking energy: -117.125 Base-Backbone interact. energy: -0.359 local terms energy: -123.082178 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -33.150 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: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -366.819576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.819576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.863404 (E_RNA) where: Base-Base interactions energy: -245.393 where: short stacking energy: -113.888 Base-Backbone interact. energy: -0.027 local terms energy: -121.443601 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -360.609681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.609681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.759989 (E_RNA) where: Base-Base interactions energy: -244.482 where: short stacking energy: -104.746 Base-Backbone interact. energy: -0.988 local terms energy: -115.289429 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -348.520125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.520125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.623760 (E_RNA) where: Base-Base interactions energy: -232.839 where: short stacking energy: -98.974 Base-Backbone interact. energy: -1.127 local terms energy: -114.657719 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -30.929 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: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -345.591816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.591816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.637742 (E_RNA) where: Base-Base interactions energy: -237.167 where: short stacking energy: -101.609 Base-Backbone interact. energy: -0.001 local terms energy: -108.469741 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -329.152284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.152284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.617788 (E_RNA) where: Base-Base interactions energy: -214.561 where: short stacking energy: -96.042 Base-Backbone interact. energy: -0.177 local terms energy: -114.879999 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -328.897615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.897615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.063758 (E_RNA) where: Base-Base interactions energy: -229.611 where: short stacking energy: -100.794 Base-Backbone interact. energy: -0.087 local terms energy: -99.365467 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -380.143771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.143771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.360989 (E_RNA) where: Base-Base interactions energy: -258.155 where: short stacking energy: -122.329 Base-Backbone interact. energy: -0.070 local terms energy: -122.136277 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -35.829 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: 274 Temperature: 0.950000 Total energy: -369.403072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.403072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.462135 (E_RNA) where: Base-Base interactions energy: -249.152 where: short stacking energy: -103.659 Base-Backbone interact. energy: -0.736 local terms energy: -119.574769 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -33.147 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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -379.582832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.582832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.752622 (E_RNA) where: Base-Base interactions energy: -257.610 where: short stacking energy: -109.335 Base-Backbone interact. energy: -0.005 local terms energy: -122.137392 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -365.265690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.265690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.503756 (E_RNA) where: Base-Base interactions energy: -247.981 where: short stacking energy: -107.355 Base-Backbone interact. energy: -0.295 local terms energy: -117.228046 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -359.719350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.719350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.136358 (E_RNA) where: Base-Base interactions energy: -242.199 where: short stacking energy: -110.665 Base-Backbone interact. energy: -0.010 local terms energy: -117.927412 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -36.271 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -347.931667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.931667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.069459 (E_RNA) where: Base-Base interactions energy: -236.127 where: short stacking energy: -98.854 Base-Backbone interact. energy: -0.663 local terms energy: -111.279325 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -351.896316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.896316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.909274 (E_RNA) where: Base-Base interactions energy: -246.914 where: short stacking energy: -109.028 Base-Backbone interact. energy: -0.598 local terms energy: -104.397242 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -341.636066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.636066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.760522 (E_RNA) where: Base-Base interactions energy: -241.977 where: short stacking energy: -105.290 Base-Backbone interact. energy: -0.580 local terms energy: -99.204326 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -27.893 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: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -336.055412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.055412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.209395 (E_RNA) where: Base-Base interactions energy: -244.292 where: short stacking energy: -112.037 Base-Backbone interact. energy: -0.673 local terms energy: -91.243927 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -32.278 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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -324.994960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.994960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.178932 (E_RNA) where: Base-Base interactions energy: -226.090 where: short stacking energy: -98.468 Base-Backbone interact. energy: -0.060 local terms energy: -99.028945 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -376.602426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.602426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.732665 (E_RNA) where: Base-Base interactions energy: -252.715 where: short stacking energy: -109.401 Base-Backbone interact. energy: -0.016 local terms energy: -124.001647 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -35.342 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: 275 Temperature: 0.950000 Total energy: -375.323854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.323854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.607427 (E_RNA) where: Base-Base interactions energy: -256.213 where: short stacking energy: -117.068 Base-Backbone interact. energy: -0.050 local terms energy: -119.345013 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -33.003 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: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -376.761695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.761695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.815554 (E_RNA) where: Base-Base interactions energy: -266.415 where: short stacking energy: -118.038 Base-Backbone interact. energy: -0.000 local terms energy: -110.400323 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -356.168090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.168090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.205719 (E_RNA) where: Base-Base interactions energy: -243.958 where: short stacking energy: -104.269 Base-Backbone interact. energy: 0.209 local terms energy: -112.457198 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -370.459591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.459591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.635965 (E_RNA) where: Base-Base interactions energy: -246.979 where: short stacking energy: -107.847 Base-Backbone interact. energy: -0.008 local terms energy: -123.649749 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -34.736 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: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -361.079707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.079707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.299737 (E_RNA) where: Base-Base interactions energy: -247.443 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.051 local terms energy: -113.805471 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -355.858074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.858074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.047810 (E_RNA) where: Base-Base interactions energy: -238.805 where: short stacking energy: -109.986 Base-Backbone interact. energy: -0.018 local terms energy: -117.225220 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -344.192068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.192068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.677389 (E_RNA) where: Base-Base interactions energy: -239.067 where: short stacking energy: -108.531 Base-Backbone interact. energy: -0.244 local terms energy: -105.366410 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -335.892014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.892014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.030675 (E_RNA) where: Base-Base interactions energy: -233.272 where: short stacking energy: -101.219 Base-Backbone interact. energy: -0.828 local terms energy: -101.930593 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -308.311682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.311682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.030079 (E_RNA) where: Base-Base interactions energy: -215.254 where: short stacking energy: -88.151 Base-Backbone interact. energy: -0.020 local terms energy: -93.756979 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -24.359 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: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -384.758284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.758284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.980405 (E_RNA) where: Base-Base interactions energy: -259.879 where: short stacking energy: -114.473 Base-Backbone interact. energy: -0.038 local terms energy: -125.063043 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -392.946251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.946251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.975980 (E_RNA) where: Base-Base interactions energy: -267.882 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.534 local terms energy: -124.559712 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -382.882780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.882780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.406434 (E_RNA) where: Base-Base interactions energy: -260.221 where: short stacking energy: -124.188 Base-Backbone interact. energy: -0.159 local terms energy: -123.026051 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -35.996 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: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -378.087082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.087082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.250728 (E_RNA) where: Base-Base interactions energy: -254.487 where: short stacking energy: -109.616 Base-Backbone interact. energy: -1.777 local terms energy: -121.986735 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -357.231761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.231761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.279668 (E_RNA) where: Base-Base interactions energy: -237.743 where: short stacking energy: -104.757 Base-Backbone interact. energy: -0.009 local terms energy: -119.528062 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -353.814002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.814002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.110536 (E_RNA) where: Base-Base interactions energy: -247.923 where: short stacking energy: -112.447 Base-Backbone interact. energy: -0.015 local terms energy: -106.172386 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -32.460 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -343.873939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.873939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.950523 (E_RNA) where: Base-Base interactions energy: -234.915 where: short stacking energy: -102.652 Base-Backbone interact. energy: -0.055 local terms energy: -108.980606 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -31.784 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -345.143452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.143452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.580072 (E_RNA) where: Base-Base interactions energy: -236.234 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.010 local terms energy: -109.335983 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -325.581038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.581038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.001186 (E_RNA) where: Base-Base interactions energy: -223.606 where: short stacking energy: -99.542 Base-Backbone interact. energy: -0.043 local terms energy: -102.351797 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -28.698 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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -337.690105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.690105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.274612 (E_RNA) where: Base-Base interactions energy: -230.948 where: short stacking energy: -100.670 Base-Backbone interact. energy: -0.702 local terms energy: -106.624761 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -31.770 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: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -383.991080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.991080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.313438 (E_RNA) where: Base-Base interactions energy: -259.178 where: short stacking energy: -117.888 Base-Backbone interact. energy: -0.301 local terms energy: -124.833975 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -33.003 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -388.963298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.963298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.338179 (E_RNA) where: Base-Base interactions energy: -261.931 where: short stacking energy: -121.275 Base-Backbone interact. energy: -0.448 local terms energy: -126.959297 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -390.332461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.332461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.605192 (E_RNA) where: Base-Base interactions energy: -272.559 where: short stacking energy: -124.014 Base-Backbone interact. energy: -0.479 local terms energy: -117.567244 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -364.257638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.257638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.562049 (E_RNA) where: Base-Base interactions energy: -246.060 where: short stacking energy: -114.887 Base-Backbone interact. energy: -0.122 local terms energy: -118.380038 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -35.578 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -361.566785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.566785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.651434 (E_RNA) where: Base-Base interactions energy: -247.875 where: short stacking energy: -105.473 Base-Backbone interact. energy: -0.013 local terms energy: -113.762958 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -341.491225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.491225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.615941 (E_RNA) where: Base-Base interactions energy: -230.505 where: short stacking energy: -94.252 Base-Backbone interact. energy: -0.366 local terms energy: -110.744742 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -9.202 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -349.633780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.633780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.850436 (E_RNA) where: Base-Base interactions energy: -239.647 where: short stacking energy: -103.116 Base-Backbone interact. energy: -0.004 local terms energy: -110.199463 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -30.698 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: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -334.284776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.284776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.570992 (E_RNA) where: Base-Base interactions energy: -236.919 where: short stacking energy: -106.627 Base-Backbone interact. energy: -0.253 local terms energy: -97.398629 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -331.595587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.595587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.082802 (E_RNA) where: Base-Base interactions energy: -223.070 where: short stacking energy: -91.105 Base-Backbone interact. energy: -0.079 local terms energy: -108.933972 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -26.921 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: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -323.645662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.645662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.998738 (E_RNA) where: Base-Base interactions energy: -216.207 where: short stacking energy: -86.449 Base-Backbone interact. energy: -0.011 local terms energy: -107.780722 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -30.063 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: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -394.938485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.938485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.078474 (E_RNA) where: Base-Base interactions energy: -274.242 where: short stacking energy: -130.254 Base-Backbone interact. energy: -0.045 local terms energy: -120.790683 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -388.592812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.592812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.783201 (E_RNA) where: Base-Base interactions energy: -266.188 where: short stacking energy: -118.591 Base-Backbone interact. energy: -0.689 local terms energy: -121.906405 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -35.352 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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -379.714959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.714959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.885830 (E_RNA) where: Base-Base interactions energy: -254.308 where: short stacking energy: -113.793 Base-Backbone interact. energy: 0.964 local terms energy: -126.542510 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -371.595452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.595452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.228884 (E_RNA) where: Base-Base interactions energy: -254.707 where: short stacking energy: -118.921 Base-Backbone interact. energy: -0.280 local terms energy: -117.241868 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -34.015 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: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -362.896487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.896487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.087625 (E_RNA) where: Base-Base interactions energy: -252.195 where: short stacking energy: -97.372 Base-Backbone interact. energy: -0.001 local terms energy: -110.892124 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -353.549584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.549584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.564556 (E_RNA) where: Base-Base interactions energy: -243.759 where: short stacking energy: -104.719 Base-Backbone interact. energy: -0.017 local terms energy: -109.789182 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -352.051407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.051407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.202970 (E_RNA) where: Base-Base interactions energy: -239.795 where: short stacking energy: -108.022 Base-Backbone interact. energy: -0.173 local terms energy: -112.234453 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -35.529 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: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -328.175672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.175672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.251064 (E_RNA) where: Base-Base interactions energy: -223.319 where: short stacking energy: -98.475 Base-Backbone interact. energy: -0.033 local terms energy: -104.899440 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -337.470008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.470008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.730202 (E_RNA) where: Base-Base interactions energy: -227.528 where: short stacking energy: -97.343 Base-Backbone interact. energy: -0.298 local terms energy: -109.904192 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -306.834012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.834012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.844338 (E_RNA) where: Base-Base interactions energy: -223.312 where: short stacking energy: -95.702 Base-Backbone interact. energy: -0.239 local terms energy: -84.293140 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -25.501 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: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -396.387208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.387208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.582739 (E_RNA) where: Base-Base interactions energy: -267.643 where: short stacking energy: -119.651 Base-Backbone interact. energy: -0.704 local terms energy: -128.235552 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -385.997008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.997008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.232527 (E_RNA) where: Base-Base interactions energy: -254.924 where: short stacking energy: -114.995 Base-Backbone interact. energy: -0.203 local terms energy: -131.106256 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -370.220009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.220009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.624818 (E_RNA) where: Base-Base interactions energy: -263.133 where: short stacking energy: -120.055 Base-Backbone interact. energy: -0.056 local terms energy: -107.435944 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -30.426 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: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -369.479986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.479986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.620068 (E_RNA) where: Base-Base interactions energy: -255.478 where: short stacking energy: -107.129 Base-Backbone interact. energy: -0.581 local terms energy: -113.560225 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -373.819242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.819242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.271749 (E_RNA) where: Base-Base interactions energy: -259.593 where: short stacking energy: -107.877 Base-Backbone interact. energy: -0.469 local terms energy: -114.209698 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -35.454 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: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -365.273911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.273911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.469640 (E_RNA) where: Base-Base interactions energy: -243.379 where: short stacking energy: -106.327 Base-Backbone interact. energy: -0.027 local terms energy: -122.063670 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -35.632 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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -352.979950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.979950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.159197 (E_RNA) where: Base-Base interactions energy: -239.426 where: short stacking energy: -105.285 Base-Backbone interact. energy: -0.113 local terms energy: -113.620545 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -33.212 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: 279 Temperature: 1.250000 Total energy: -351.778613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.778613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.397084 (E_RNA) where: Base-Base interactions energy: -243.974 where: short stacking energy: -98.235 Base-Backbone interact. energy: -0.009 local terms energy: -108.413903 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -332.399299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.399299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.493366 (E_RNA) where: Base-Base interactions energy: -226.956 where: short stacking energy: -99.084 Base-Backbone interact. energy: -0.002 local terms energy: -105.535134 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -315.408252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.408252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.008623 (E_RNA) where: Base-Base interactions energy: -217.720 where: short stacking energy: -103.177 Base-Backbone interact. energy: -0.059 local terms energy: -98.229867 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -398.767670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.767670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.929151 (E_RNA) where: Base-Base interactions energy: -261.894 where: short stacking energy: -114.232 Base-Backbone interact. energy: -0.663 local terms energy: -136.372625 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -390.941498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.941498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.070881 (E_RNA) where: Base-Base interactions energy: -260.496 where: short stacking energy: -115.166 Base-Backbone interact. energy: -0.174 local terms energy: -130.400300 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -36.062 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: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -381.292609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.292609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.643811 (E_RNA) where: Base-Base interactions energy: -249.353 where: short stacking energy: -112.446 Base-Backbone interact. energy: -0.001 local terms energy: -132.290081 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -38.362 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: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -371.134136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.134136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.692718 (E_RNA) where: Base-Base interactions energy: -252.258 where: short stacking energy: -109.685 Base-Backbone interact. energy: -0.076 local terms energy: -119.358749 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -365.882823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.882823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.011885 (E_RNA) where: Base-Base interactions energy: -248.466 where: short stacking energy: -108.705 Base-Backbone interact. energy: -0.762 local terms energy: -116.784258 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -33.615 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: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -349.248124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.248124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.547792 (E_RNA) where: Base-Base interactions energy: -237.403 where: short stacking energy: -93.064 Base-Backbone interact. energy: -0.523 local terms energy: -111.621316 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -27.117 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: 280 Temperature: 1.200000 Total energy: -340.248784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.248784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.574287 (E_RNA) where: Base-Base interactions energy: -227.332 where: short stacking energy: -91.212 Base-Backbone interact. energy: -0.003 local terms energy: -113.239634 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -324.029399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.029399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.453351 (E_RNA) where: Base-Base interactions energy: -223.839 where: short stacking energy: -102.341 Base-Backbone interact. energy: -0.604 local terms energy: -100.010241 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -28.937 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: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -321.764077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.764077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.216570 (E_RNA) where: Base-Base interactions energy: -221.977 where: short stacking energy: -96.113 Base-Backbone interact. energy: -0.165 local terms energy: -100.074179 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -319.605276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.605276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.855614 (E_RNA) where: Base-Base interactions energy: -226.090 where: short stacking energy: -94.083 Base-Backbone interact. energy: -0.046 local terms energy: -93.719537 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -27.463 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: 281 Temperature: 0.900000 Total energy: -402.114822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.114822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.292392 (E_RNA) where: Base-Base interactions energy: -272.981 where: short stacking energy: -127.422 Base-Backbone interact. energy: -0.041 local terms energy: -129.270550 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -38.355 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: 281 Temperature: 0.950000 Total energy: -386.507962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.507962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.615592 (E_RNA) where: Base-Base interactions energy: -266.888 where: short stacking energy: -126.401 Base-Backbone interact. energy: -0.043 local terms energy: -119.683999 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -378.853777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.853777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.176271 (E_RNA) where: Base-Base interactions energy: -258.995 where: short stacking energy: -120.189 Base-Backbone interact. energy: -0.003 local terms energy: -120.177746 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -35.233 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -374.229014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.229014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.358195 (E_RNA) where: Base-Base interactions energy: -249.693 where: short stacking energy: -109.080 Base-Backbone interact. energy: -1.071 local terms energy: -123.594309 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -37.278 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -369.291216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.291216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.626447 (E_RNA) where: Base-Base interactions energy: -253.365 where: short stacking energy: -105.909 Base-Backbone interact. energy: -0.127 local terms energy: -116.134870 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -353.504077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.504077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.566983 (E_RNA) where: Base-Base interactions energy: -238.271 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.425 local terms energy: -114.871037 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -28.401 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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -346.487871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.487871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.569457 (E_RNA) where: Base-Base interactions energy: -235.961 where: short stacking energy: -104.546 Base-Backbone interact. energy: -0.047 local terms energy: -110.561936 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -33.179 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: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -344.460996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.460996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.582900 (E_RNA) where: Base-Base interactions energy: -243.290 where: short stacking energy: -110.865 Base-Backbone interact. energy: -1.168 local terms energy: -100.125470 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -30.509 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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -345.041901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.041901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.692699 (E_RNA) where: Base-Base interactions energy: -236.442 where: short stacking energy: -100.463 Base-Backbone interact. energy: -0.490 local terms energy: -108.760703 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -326.474977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.474977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.798832 (E_RNA) where: Base-Base interactions energy: -233.842 where: short stacking energy: -90.595 Base-Backbone interact. energy: -0.252 local terms energy: -92.705638 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -392.243534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.243534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.484372 (E_RNA) where: Base-Base interactions energy: -273.181 where: short stacking energy: -120.184 Base-Backbone interact. energy: -0.401 local terms energy: -118.901642 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -34.247 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -383.781847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.781847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.844231 (E_RNA) where: Base-Base interactions energy: -257.962 where: short stacking energy: -109.555 Base-Backbone interact. energy: -0.002 local terms energy: -125.880312 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -369.801453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.801453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.832874 (E_RNA) where: Base-Base interactions energy: -246.220 where: short stacking energy: -110.542 Base-Backbone interact. energy: -0.009 local terms energy: -123.603184 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -367.604866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.604866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.732271 (E_RNA) where: Base-Base interactions energy: -253.625 where: short stacking energy: -114.686 Base-Backbone interact. energy: -0.043 local terms energy: -114.064235 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -357.377877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.377877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.439852 (E_RNA) where: Base-Base interactions energy: -236.674 where: short stacking energy: -105.494 Base-Backbone interact. energy: -0.041 local terms energy: -120.725217 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -32.148 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: 282 Temperature: 1.150000 Total energy: -356.260731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.260731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.739257 (E_RNA) where: Base-Base interactions energy: -239.762 where: short stacking energy: -103.872 Base-Backbone interact. energy: -0.368 local terms energy: -116.609721 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -347.375835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.375835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.459480 (E_RNA) where: Base-Base interactions energy: -238.652 where: short stacking energy: -104.044 Base-Backbone interact. energy: -0.210 local terms energy: -108.597581 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -336.788622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.788622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.847303 (E_RNA) where: Base-Base interactions energy: -229.783 where: short stacking energy: -103.927 Base-Backbone interact. energy: -0.530 local terms energy: -106.534698 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -338.835447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.835447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.142212 (E_RNA) where: Base-Base interactions energy: -234.042 where: short stacking energy: -99.982 Base-Backbone interact. energy: -0.147 local terms energy: -104.953529 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -324.273559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.273559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.630315 (E_RNA) where: Base-Base interactions energy: -221.268 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.061 local terms energy: -103.301556 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -383.584017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.584017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.643192 (E_RNA) where: Base-Base interactions energy: -263.672 where: short stacking energy: -120.799 Base-Backbone interact. energy: -0.017 local terms energy: -119.954672 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -383.721193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.721193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.919512 (E_RNA) where: Base-Base interactions energy: -264.352 where: short stacking energy: -125.452 Base-Backbone interact. energy: -0.041 local terms energy: -119.526452 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -36.612 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -383.964428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.964428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.029004 (E_RNA) where: Base-Base interactions energy: -259.967 where: short stacking energy: -110.991 Base-Backbone interact. energy: -0.007 local terms energy: -124.055215 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -375.736314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.736314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.972354 (E_RNA) where: Base-Base interactions energy: -259.089 where: short stacking energy: -116.413 Base-Backbone interact. energy: -0.166 local terms energy: -116.717879 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -365.072297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.072297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.550931 (E_RNA) where: Base-Base interactions energy: -249.574 where: short stacking energy: -115.531 Base-Backbone interact. energy: -2.062 local terms energy: -113.914513 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -36.446 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: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -342.544856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.544856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.745371 (E_RNA) where: Base-Base interactions energy: -238.358 where: short stacking energy: -105.848 Base-Backbone interact. energy: 0.231 local terms energy: -104.617868 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -362.972874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.972874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.165130 (E_RNA) where: Base-Base interactions energy: -233.370 where: short stacking energy: -107.480 Base-Backbone interact. energy: -0.644 local terms energy: -129.151571 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -340.337415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.337415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.481743 (E_RNA) where: Base-Base interactions energy: -232.583 where: short stacking energy: -94.342 Base-Backbone interact. energy: 0.667 local terms energy: -108.565665 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -30.794 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: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -327.165329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.165329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.052075 (E_RNA) where: Base-Base interactions energy: -233.806 where: short stacking energy: -98.798 Base-Backbone interact. energy: -0.349 local terms energy: -93.896733 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -311.740227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.740227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.661462 (E_RNA) where: Base-Base interactions energy: -214.026 where: short stacking energy: -94.793 Base-Backbone interact. energy: -0.320 local terms energy: -98.316069 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -28.256 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: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -398.850723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.850723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.934932 (E_RNA) where: Base-Base interactions energy: -271.145 where: short stacking energy: -121.441 Base-Backbone interact. energy: -0.558 local terms energy: -127.232383 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -385.213113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.213113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.224624 (E_RNA) where: Base-Base interactions energy: -262.441 where: short stacking energy: -115.335 Base-Backbone interact. energy: -0.003 local terms energy: -122.781036 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -381.540500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.540500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.855779 (E_RNA) where: Base-Base interactions energy: -256.573 where: short stacking energy: -113.784 Base-Backbone interact. energy: -0.124 local terms energy: -125.158507 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -35.839 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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -378.068531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.068531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.203523 (E_RNA) where: Base-Base interactions energy: -259.439 where: short stacking energy: -116.714 Base-Backbone interact. energy: -1.263 local terms energy: -117.500560 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -365.621723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.621723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.672942 (E_RNA) where: Base-Base interactions energy: -257.240 where: short stacking energy: -113.671 Base-Backbone interact. energy: -0.001 local terms energy: -108.432012 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -33.267 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: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -357.262570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.262570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.326449 (E_RNA) where: Base-Base interactions energy: -243.392 where: short stacking energy: -107.949 Base-Backbone interact. energy: -0.221 local terms energy: -113.713273 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -347.326002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.326002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.687964 (E_RNA) where: Base-Base interactions energy: -238.514 where: short stacking energy: -95.585 Base-Backbone interact. energy: -0.129 local terms energy: -109.044114 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -343.951484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.951484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.552961 (E_RNA) where: Base-Base interactions energy: -240.681 where: short stacking energy: -103.077 Base-Backbone interact. energy: 0.648 local terms energy: -104.520473 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -310.561590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.561590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.857887 (E_RNA) where: Base-Base interactions energy: -212.981 where: short stacking energy: -83.567 Base-Backbone interact. energy: -0.109 local terms energy: -97.767660 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -325.525687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.525687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.442030 (E_RNA) where: Base-Base interactions energy: -218.902 where: short stacking energy: -103.761 Base-Backbone interact. energy: -0.016 local terms energy: -107.523623 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -30.322 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: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -396.033932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.033932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.228344 (E_RNA) where: Base-Base interactions energy: -271.689 where: short stacking energy: -116.921 Base-Backbone interact. energy: -0.003 local terms energy: -124.536588 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -381.028804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.028804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.380106 (E_RNA) where: Base-Base interactions energy: -259.711 where: short stacking energy: -114.356 Base-Backbone interact. energy: -0.064 local terms energy: -121.605448 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -31.717 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -376.926812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.926812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.976879 (E_RNA) where: Base-Base interactions energy: -252.332 where: short stacking energy: -110.870 Base-Backbone interact. energy: -0.293 local terms energy: -124.352150 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -30.164 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -373.452974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.452974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.547812 (E_RNA) where: Base-Base interactions energy: -250.169 where: short stacking energy: -105.675 Base-Backbone interact. energy: -0.096 local terms energy: -123.282804 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -357.933399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.933399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.263941 (E_RNA) where: Base-Base interactions energy: -242.205 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.087 local terms energy: -115.972494 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -348.643870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.643870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.211229 (E_RNA) where: Base-Base interactions energy: -235.691 where: short stacking energy: -106.166 Base-Backbone interact. energy: -0.002 local terms energy: -113.517643 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -35.199 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: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -350.228574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.228574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.340636 (E_RNA) where: Base-Base interactions energy: -256.122 where: short stacking energy: -108.801 Base-Backbone interact. energy: 5.560 local terms energy: -99.779029 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -330.033359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.033359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.422630 (E_RNA) where: Base-Base interactions energy: -241.951 where: short stacking energy: -98.708 Base-Backbone interact. energy: -0.243 local terms energy: -88.228444 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -7.498 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -328.230224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.230224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.912961 (E_RNA) where: Base-Base interactions energy: -228.569 where: short stacking energy: -102.902 Base-Backbone interact. energy: -0.027 local terms energy: -100.316499 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -314.752303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.752303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.982393 (E_RNA) where: Base-Base interactions energy: -218.366 where: short stacking energy: -95.769 Base-Backbone interact. energy: -0.053 local terms energy: -96.563310 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -28.167 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: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -399.641145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.641145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.709670 (E_RNA) where: Base-Base interactions energy: -269.786 where: short stacking energy: -122.093 Base-Backbone interact. energy: -1.226 local terms energy: -128.698008 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -386.936170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.936170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.160500 (E_RNA) where: Base-Base interactions energy: -265.684 where: short stacking energy: -116.514 Base-Backbone interact. energy: -0.001 local terms energy: -121.474833 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -389.124741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.124741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.974217 (E_RNA) where: Base-Base interactions energy: -271.989 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.741 local terms energy: -117.244591 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -36.753 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: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -364.894996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.894996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.158084 (E_RNA) where: Base-Base interactions energy: -254.111 where: short stacking energy: -119.513 Base-Backbone interact. energy: -0.082 local terms energy: -110.964261 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -35.205 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: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -373.771454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.771454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.977881 (E_RNA) where: Base-Base interactions energy: -250.264 where: short stacking energy: -113.562 Base-Backbone interact. energy: -0.136 local terms energy: -123.577583 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -359.291056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.291056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.890159 (E_RNA) where: Base-Base interactions energy: -245.926 where: short stacking energy: -109.339 Base-Backbone interact. energy: -0.429 local terms energy: -113.535242 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -34.608 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: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -347.726229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.726229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.887728 (E_RNA) where: Base-Base interactions energy: -234.531 where: short stacking energy: -111.906 Base-Backbone interact. energy: -0.009 local terms energy: -113.347605 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -335.364380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.364380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.445556 (E_RNA) where: Base-Base interactions energy: -225.113 where: short stacking energy: -89.862 Base-Backbone interact. energy: -0.038 local terms energy: -110.294659 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -27.988 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: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -333.264364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.264364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.447395 (E_RNA) where: Base-Base interactions energy: -237.661 where: short stacking energy: -110.684 Base-Backbone interact. energy: -0.178 local terms energy: -95.607640 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -32.620 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: 286 Temperature: 1.350000 Total energy: -315.890483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.890483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.028018 (E_RNA) where: Base-Base interactions energy: -215.270 where: short stacking energy: -95.785 Base-Backbone interact. energy: -0.174 local terms energy: -100.583713 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -398.683354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.683354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.774811 (E_RNA) where: Base-Base interactions energy: -264.908 where: short stacking energy: -121.016 Base-Backbone interact. energy: -2.279 local terms energy: -131.587326 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -37.459 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: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -392.539522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.539522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.728680 (E_RNA) where: Base-Base interactions energy: -274.946 where: short stacking energy: -121.266 Base-Backbone interact. energy: -0.614 local terms energy: -117.169515 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -378.704844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.704844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.098655 (E_RNA) where: Base-Base interactions energy: -262.514 where: short stacking energy: -119.156 Base-Backbone interact. energy: -0.015 local terms energy: -116.570189 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -368.320892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.320892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.974423 (E_RNA) where: Base-Base interactions energy: -251.711 where: short stacking energy: -103.925 Base-Backbone interact. energy: -0.341 local terms energy: -116.922353 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -34.259 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: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -366.271772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.271772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.454127 (E_RNA) where: Base-Base interactions energy: -255.695 where: short stacking energy: -117.002 Base-Backbone interact. energy: 0.212 local terms energy: -110.971049 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -35.409 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: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -359.612547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.612547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.673165 (E_RNA) where: Base-Base interactions energy: -253.171 where: short stacking energy: -115.012 Base-Backbone interact. energy: -0.003 local terms energy: -106.498956 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -34.615 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: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -347.222904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.222904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.284504 (E_RNA) where: Base-Base interactions energy: -242.594 where: short stacking energy: -103.994 Base-Backbone interact. energy: -0.404 local terms energy: -104.286870 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -33.217 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: 287 Temperature: 1.250000 Total energy: -321.955316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.955316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.023825 (E_RNA) where: Base-Base interactions energy: -224.208 where: short stacking energy: -89.683 Base-Backbone interact. energy: -1.268 local terms energy: -96.547364 where: bonds (distance) C4'-P energy: -9.647 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -330.341452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.341452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.528247 (E_RNA) where: Base-Base interactions energy: -230.535 where: short stacking energy: -99.793 Base-Backbone interact. energy: -0.008 local terms energy: -99.984827 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -33.667 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: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -319.514216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.514216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.999388 (E_RNA) where: Base-Base interactions energy: -217.894 where: short stacking energy: -103.115 Base-Backbone interact. energy: -0.103 local terms energy: -102.002887 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -396.848250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.848250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.986730 (E_RNA) where: Base-Base interactions energy: -266.157 where: short stacking energy: -124.774 Base-Backbone interact. energy: -0.047 local terms energy: -130.782316 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -389.243222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.243222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.258924 (E_RNA) where: Base-Base interactions energy: -270.697 where: short stacking energy: -121.153 Base-Backbone interact. energy: -0.575 local terms energy: -117.987099 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -375.967299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.967299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.431697 (E_RNA) where: Base-Base interactions energy: -250.977 where: short stacking energy: -107.697 Base-Backbone interact. energy: -0.011 local terms energy: -125.443148 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -381.375215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.375215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.642641 (E_RNA) where: Base-Base interactions energy: -265.235 where: short stacking energy: -118.069 Base-Backbone interact. energy: -0.192 local terms energy: -116.216075 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -353.433460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.433460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.740852 (E_RNA) where: Base-Base interactions energy: -239.166 where: short stacking energy: -104.361 Base-Backbone interact. energy: 0.216 local terms energy: -114.791192 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -33.205 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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -354.368608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.368608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.554181 (E_RNA) where: Base-Base interactions energy: -239.790 where: short stacking energy: -100.588 Base-Backbone interact. energy: -0.053 local terms energy: -114.711046 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -341.517779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.517779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.174168 (E_RNA) where: Base-Base interactions energy: -234.972 where: short stacking energy: -98.373 Base-Backbone interact. energy: -0.007 local terms energy: -107.195467 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -30.499 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: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -351.116714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.116714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.276087 (E_RNA) where: Base-Base interactions energy: -241.562 where: short stacking energy: -101.345 Base-Backbone interact. energy: 0.049 local terms energy: -109.763286 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -32.799 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: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -348.226076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.226076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.566402 (E_RNA) where: Base-Base interactions energy: -240.456 where: short stacking energy: -109.127 Base-Backbone interact. energy: -0.016 local terms energy: -108.094746 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -335.031012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.031012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.551980 (E_RNA) where: Base-Base interactions energy: -229.809 where: short stacking energy: -98.246 Base-Backbone interact. energy: -0.055 local terms energy: -105.687685 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -33.230 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: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -392.073242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.073242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.182565 (E_RNA) where: Base-Base interactions energy: -268.230 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.001 local terms energy: -123.951497 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -36.836 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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -388.120109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.120109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.169779 (E_RNA) where: Base-Base interactions energy: -265.676 where: short stacking energy: -124.200 Base-Backbone interact. energy: -0.006 local terms energy: -122.487337 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -35.439 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: 289 Temperature: 1.000000 Total energy: -378.590350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.590350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.726869 (E_RNA) where: Base-Base interactions energy: -264.965 where: short stacking energy: -117.513 Base-Backbone interact. energy: -0.094 local terms energy: -113.667690 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -367.424764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.424764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.636779 (E_RNA) where: Base-Base interactions energy: -257.728 where: short stacking energy: -119.026 Base-Backbone interact. energy: -0.489 local terms energy: -109.420212 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -33.657 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: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -364.356200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.356200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.753276 (E_RNA) where: Base-Base interactions energy: -252.083 where: short stacking energy: -110.789 Base-Backbone interact. energy: -0.625 local terms energy: -112.045835 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -31.039 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -350.422307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.422307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.838588 (E_RNA) where: Base-Base interactions energy: -240.429 where: short stacking energy: -108.120 Base-Backbone interact. energy: -0.254 local terms energy: -110.155513 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -36.083 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: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -352.142433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.142433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.440686 (E_RNA) where: Base-Base interactions energy: -229.697 where: short stacking energy: -105.113 Base-Backbone interact. energy: -0.325 local terms energy: -122.418245 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -34.536 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: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -329.975481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.975481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.140163 (E_RNA) where: Base-Base interactions energy: -220.594 where: short stacking energy: -96.152 Base-Backbone interact. energy: -0.096 local terms energy: -110.449580 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -329.334477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.334477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.567608 (E_RNA) where: Base-Base interactions energy: -233.518 where: short stacking energy: -103.952 Base-Backbone interact. energy: -0.009 local terms energy: -96.039874 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -29.138 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: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -324.158434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.158434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.323677 (E_RNA) where: Base-Base interactions energy: -220.219 where: short stacking energy: -98.879 Base-Backbone interact. energy: -0.127 local terms energy: -103.977469 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -28.501 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: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -394.740556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.740556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.938406 (E_RNA) where: Base-Base interactions energy: -269.060 where: short stacking energy: -128.513 Base-Backbone interact. energy: -0.530 local terms energy: -125.348124 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -390.182713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.182713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.226272 (E_RNA) where: Base-Base interactions energy: -262.298 where: short stacking energy: -121.179 Base-Backbone interact. energy: -0.034 local terms energy: -127.893916 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -39.256 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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -379.410255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.410255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.714423 (E_RNA) where: Base-Base interactions energy: -254.345 where: short stacking energy: -118.920 Base-Backbone interact. energy: -0.425 local terms energy: -124.944664 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -362.508125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.508125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.903714 (E_RNA) where: Base-Base interactions energy: -251.612 where: short stacking energy: -114.566 Base-Backbone interact. energy: -0.009 local terms energy: -111.282344 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -359.717590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.717590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.156986 (E_RNA) where: Base-Base interactions energy: -254.162 where: short stacking energy: -109.969 Base-Backbone interact. energy: -0.148 local terms energy: -105.846752 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -33.211 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: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -360.093605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.093605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.233496 (E_RNA) where: Base-Base interactions energy: -242.021 where: short stacking energy: -105.893 Base-Backbone interact. energy: -0.020 local terms energy: -118.191804 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -31.508 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: 290 Temperature: 1.200000 Total energy: -339.086713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.086713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.274740 (E_RNA) where: Base-Base interactions energy: -232.214 where: short stacking energy: -100.662 Base-Backbone interact. energy: -0.317 local terms energy: -106.743869 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -336.899358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.899358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.661093 (E_RNA) where: Base-Base interactions energy: -228.699 where: short stacking energy: -104.380 Base-Backbone interact. energy: -0.064 local terms energy: -108.898370 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -31.468 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: 290 Temperature: 1.300000 Total energy: -333.208434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.208434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.354248 (E_RNA) where: Base-Base interactions energy: -230.030 where: short stacking energy: -103.582 Base-Backbone interact. energy: -0.136 local terms energy: -103.187763 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -292.602274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.602274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.343383 (E_RNA) where: Base-Base interactions energy: -200.223 where: short stacking energy: -91.410 Base-Backbone interact. energy: -0.071 local terms energy: -93.049388 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -392.957234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.957234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.153402 (E_RNA) where: Base-Base interactions energy: -264.835 where: short stacking energy: -117.553 Base-Backbone interact. energy: -0.507 local terms energy: -127.811773 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -395.815824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.815824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.845112 (E_RNA) where: Base-Base interactions energy: -262.280 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.787 local terms energy: -132.778305 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -374.221998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.221998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.228456 (E_RNA) where: Base-Base interactions energy: -249.643 where: short stacking energy: -111.091 Base-Backbone interact. energy: -0.925 local terms energy: -123.659864 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -362.407817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.407817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.665023 (E_RNA) where: Base-Base interactions energy: -247.024 where: short stacking energy: -107.085 Base-Backbone interact. energy: -0.005 local terms energy: -115.635713 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -32.988 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: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -356.464902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.464902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.640707 (E_RNA) where: Base-Base interactions energy: -242.222 where: short stacking energy: -104.669 Base-Backbone interact. energy: -0.045 local terms energy: -114.374254 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -33.961 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -355.685423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.685423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.120046 (E_RNA) where: Base-Base interactions energy: -245.090 where: short stacking energy: -101.297 Base-Backbone interact. energy: -1.192 local terms energy: -109.838311 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -361.155826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.155826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.487133 (E_RNA) where: Base-Base interactions energy: -249.153 where: short stacking energy: -97.894 Base-Backbone interact. energy: -0.094 local terms energy: -112.239491 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -339.036432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.036432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.257028 (E_RNA) where: Base-Base interactions energy: -229.701 where: short stacking energy: -106.120 Base-Backbone interact. energy: -0.582 local terms energy: -108.974008 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -334.259597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.259597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.486943 (E_RNA) where: Base-Base interactions energy: -223.579 where: short stacking energy: -98.062 Base-Backbone interact. energy: -0.026 local terms energy: -110.882800 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -29.270 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -332.922734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.922734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.102032 (E_RNA) where: Base-Base interactions energy: -227.174 where: short stacking energy: -102.720 Base-Backbone interact. energy: -0.135 local terms energy: -105.792846 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -400.391831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.391831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.660935 (E_RNA) where: Base-Base interactions energy: -265.153 where: short stacking energy: -115.099 Base-Backbone interact. energy: -0.005 local terms energy: -135.502751 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -38.855 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: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -393.507748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.507748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.633419 (E_RNA) where: Base-Base interactions energy: -269.838 where: short stacking energy: -123.413 Base-Backbone interact. energy: -0.009 local terms energy: -123.786100 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -379.031015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.031015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.177146 (E_RNA) where: Base-Base interactions energy: -257.343 where: short stacking energy: -117.267 Base-Backbone interact. energy: -2.410 local terms energy: -119.423921 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -364.264309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.264309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.386329 (E_RNA) where: Base-Base interactions energy: -245.746 where: short stacking energy: -112.300 Base-Backbone interact. energy: -0.002 local terms energy: -118.638669 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -372.659770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.659770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.722107 (E_RNA) where: Base-Base interactions energy: -259.120 where: short stacking energy: -114.748 Base-Backbone interact. energy: -0.004 local terms energy: -113.598612 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -34.024 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: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -355.086530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.086530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.663633 (E_RNA) where: Base-Base interactions energy: -244.566 where: short stacking energy: -111.280 Base-Backbone interact. energy: -0.002 local terms energy: -111.095584 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -350.576690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.576690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.875953 (E_RNA) where: Base-Base interactions energy: -235.639 where: short stacking energy: -100.863 Base-Backbone interact. energy: -0.002 local terms energy: -115.234354 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -32.229 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: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -328.414412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.414412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.998516 (E_RNA) where: Base-Base interactions energy: -222.533 where: short stacking energy: -100.988 Base-Backbone interact. energy: -0.205 local terms energy: -106.260404 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -324.185912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.185912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.323048 (E_RNA) where: Base-Base interactions energy: -213.418 where: short stacking energy: -88.982 Base-Backbone interact. energy: -0.127 local terms energy: -110.778077 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -27.458 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: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -325.785015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.785015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.470844 (E_RNA) where: Base-Base interactions energy: -228.459 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.009 local terms energy: -98.003377 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -29.500 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -398.530227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.530227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.587145 (E_RNA) where: Base-Base interactions energy: -266.309 where: short stacking energy: -118.929 Base-Backbone interact. energy: -0.005 local terms energy: -132.272462 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -394.066917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.066917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.260634 (E_RNA) where: Base-Base interactions energy: -271.829 where: short stacking energy: -119.651 Base-Backbone interact. energy: -0.003 local terms energy: -122.428201 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -384.668330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.668330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.695926 (E_RNA) where: Base-Base interactions energy: -260.597 where: short stacking energy: -118.470 Base-Backbone interact. energy: -0.606 local terms energy: -123.493251 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -365.656014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.656014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.811052 (E_RNA) where: Base-Base interactions energy: -249.779 where: short stacking energy: -117.053 Base-Backbone interact. energy: -0.288 local terms energy: -115.744411 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -365.223789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.223789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.394848 (E_RNA) where: Base-Base interactions energy: -247.619 where: short stacking energy: -114.691 Base-Backbone interact. energy: -0.014 local terms energy: -117.761980 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -344.277673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.277673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.394063 (E_RNA) where: Base-Base interactions energy: -234.045 where: short stacking energy: -101.155 Base-Backbone interact. energy: -0.586 local terms energy: -109.762790 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -30.314 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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -351.057837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.057837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.338771 (E_RNA) where: Base-Base interactions energy: -233.086 where: short stacking energy: -104.849 Base-Backbone interact. energy: -0.410 local terms energy: -117.843548 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -329.094517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.094517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.051821 (E_RNA) where: Base-Base interactions energy: -222.864 where: short stacking energy: -90.183 Base-Backbone interact. energy: -0.062 local terms energy: -107.125984 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -30.728 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: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -314.656086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.656086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.887536 (E_RNA) where: Base-Base interactions energy: -215.345 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.204 local terms energy: -99.337902 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -302.892614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.892614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.099689 (E_RNA) where: Base-Base interactions energy: -207.495 where: short stacking energy: -81.064 Base-Backbone interact. energy: -0.356 local terms energy: -95.248379 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -24.153 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: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -390.156651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.156651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.229816 (E_RNA) where: Base-Base interactions energy: -260.430 where: short stacking energy: -121.927 Base-Backbone interact. energy: -0.164 local terms energy: -129.636080 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -39.121 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: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -394.204470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.204470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.521545 (E_RNA) where: Base-Base interactions energy: -268.135 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.509 local terms energy: -125.877857 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -376.296578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.296578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.374221 (E_RNA) where: Base-Base interactions energy: -245.947 where: short stacking energy: -113.751 Base-Backbone interact. energy: -0.039 local terms energy: -130.388381 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -37.370 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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -368.112410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.112410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.656448 (E_RNA) where: Base-Base interactions energy: -250.571 where: short stacking energy: -110.787 Base-Backbone interact. energy: -0.280 local terms energy: -117.805265 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -34.243 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: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -360.102468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.102468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.451523 (E_RNA) where: Base-Base interactions energy: -240.423 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.037 local terms energy: -119.991171 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -369.424965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.424965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.974546 (E_RNA) where: Base-Base interactions energy: -253.380 where: short stacking energy: -113.863 Base-Backbone interact. energy: 2.289 local terms energy: -118.883068 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -337.588114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.588114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.909557 (E_RNA) where: Base-Base interactions energy: -236.349 where: short stacking energy: -94.258 Base-Backbone interact. energy: -0.083 local terms energy: -101.478115 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -337.818438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.818438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.354592 (E_RNA) where: Base-Base interactions energy: -228.059 where: short stacking energy: -94.993 Base-Backbone interact. energy: -0.186 local terms energy: -110.109026 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -341.634505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.634505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.823842 (E_RNA) where: Base-Base interactions energy: -231.030 where: short stacking energy: -97.969 Base-Backbone interact. energy: -0.454 local terms energy: -110.339713 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -315.802369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.802369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.317124 (E_RNA) where: Base-Base interactions energy: -215.226 where: short stacking energy: -93.856 Base-Backbone interact. energy: -0.518 local terms energy: -100.573270 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -387.412554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.412554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.544833 (E_RNA) where: Base-Base interactions energy: -264.775 where: short stacking energy: -115.434 Base-Backbone interact. energy: -2.815 local terms energy: -119.955084 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -388.191920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.191920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.294394 (E_RNA) where: Base-Base interactions energy: -259.663 where: short stacking energy: -121.584 Base-Backbone interact. energy: -0.057 local terms energy: -128.574324 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -39.097 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: 295 Temperature: 1.000000 Total energy: -381.318328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.318328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.948244 (E_RNA) where: Base-Base interactions energy: -266.356 where: short stacking energy: -109.527 Base-Backbone interact. energy: -0.681 local terms energy: -114.911494 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -31.673 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: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -373.457772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.457772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.572998 (E_RNA) where: Base-Base interactions energy: -250.656 where: short stacking energy: -110.913 Base-Backbone interact. energy: -0.912 local terms energy: -122.004512 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -35.562 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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -353.934751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.934751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.106964 (E_RNA) where: Base-Base interactions energy: -239.815 where: short stacking energy: -99.126 Base-Backbone interact. energy: -0.280 local terms energy: -114.011390 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -359.925929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.925929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.148031 (E_RNA) where: Base-Base interactions energy: -242.892 where: short stacking energy: -102.793 Base-Backbone interact. energy: -0.070 local terms energy: -117.186003 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -37.517 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: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -346.386905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.386905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.904192 (E_RNA) where: Base-Base interactions energy: -242.386 where: short stacking energy: -110.883 Base-Backbone interact. energy: -0.132 local terms energy: -104.386913 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -34.355 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: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -336.380834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.380834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.704173 (E_RNA) where: Base-Base interactions energy: -233.077 where: short stacking energy: -106.434 Base-Backbone interact. energy: 3.730 local terms energy: -107.356688 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -347.266874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.266874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.592886 (E_RNA) where: Base-Base interactions energy: -244.856 where: short stacking energy: -112.739 Base-Backbone interact. energy: -0.672 local terms energy: -102.064821 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -328.231871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.231871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.416620 (E_RNA) where: Base-Base interactions energy: -222.018 where: short stacking energy: -91.481 Base-Backbone interact. energy: -0.146 local terms energy: -106.253576 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -28.154 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: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -387.395428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.395428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.440600 (E_RNA) where: Base-Base interactions energy: -263.112 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.107 local terms energy: -124.221329 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -30.670 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -388.059386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.059386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.332985 (E_RNA) where: Base-Base interactions energy: -265.094 where: short stacking energy: -113.639 Base-Backbone interact. energy: -0.158 local terms energy: -123.081604 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -389.514287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.514287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.688189 (E_RNA) where: Base-Base interactions energy: -257.506 where: short stacking energy: -117.628 Base-Backbone interact. energy: -0.018 local terms energy: -132.164418 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -39.530 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -370.152452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.152452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.046606 (E_RNA) where: Base-Base interactions energy: -249.957 where: short stacking energy: -116.472 Base-Backbone interact. energy: -0.171 local terms energy: -120.919352 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -358.742086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.742086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.910793 (E_RNA) where: Base-Base interactions energy: -241.365 where: short stacking energy: -107.989 Base-Backbone interact. energy: -0.098 local terms energy: -117.448141 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -359.280121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.280121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.398444 (E_RNA) where: Base-Base interactions energy: -242.476 where: short stacking energy: -109.344 Base-Backbone interact. energy: -0.071 local terms energy: -116.851796 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -346.524111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.524111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.851988 (E_RNA) where: Base-Base interactions energy: -236.498 where: short stacking energy: -97.551 Base-Backbone interact. energy: -0.332 local terms energy: -110.021526 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -30.222 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: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -340.308327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.308327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.724203 (E_RNA) where: Base-Base interactions energy: -240.277 where: short stacking energy: -102.791 Base-Backbone interact. energy: -0.016 local terms energy: -100.431223 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -10.389 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -333.180569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.180569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.490356 (E_RNA) where: Base-Base interactions energy: -228.653 where: short stacking energy: -102.976 Base-Backbone interact. energy: -0.084 local terms energy: -104.753189 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -324.834494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.834494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.006378 (E_RNA) where: Base-Base interactions energy: -218.199 where: short stacking energy: -92.784 Base-Backbone interact. energy: -0.636 local terms energy: -106.171315 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -391.482676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.482676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.808877 (E_RNA) where: Base-Base interactions energy: -264.034 where: short stacking energy: -127.012 Base-Backbone interact. energy: -0.001 local terms energy: -127.774265 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -381.156537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.156537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.486280 (E_RNA) where: Base-Base interactions energy: -257.185 where: short stacking energy: -120.139 Base-Backbone interact. energy: -0.576 local terms energy: -123.724613 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -33.900 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: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -375.266461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.266461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.304305 (E_RNA) where: Base-Base interactions energy: -252.478 where: short stacking energy: -112.001 Base-Backbone interact. energy: -0.544 local terms energy: -122.282474 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -369.519444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.519444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.913025 (E_RNA) where: Base-Base interactions energy: -247.730 where: short stacking energy: -110.559 Base-Backbone interact. energy: -0.732 local terms energy: -121.451232 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -367.481713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.481713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.493274 (E_RNA) where: Base-Base interactions energy: -250.297 where: short stacking energy: -117.748 Base-Backbone interact. energy: 1.368 local terms energy: -118.564799 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -350.938695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.938695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.086751 (E_RNA) where: Base-Base interactions energy: -237.801 where: short stacking energy: -105.290 Base-Backbone interact. energy: -0.187 local terms energy: -113.098629 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -32.235 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: 297 Temperature: 1.200000 Total energy: -350.221645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.221645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.420412 (E_RNA) where: Base-Base interactions energy: -242.455 where: short stacking energy: -111.472 Base-Backbone interact. energy: -0.283 local terms energy: -107.681647 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -34.944 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: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -350.256630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.256630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.493394 (E_RNA) where: Base-Base interactions energy: -239.325 where: short stacking energy: -115.986 Base-Backbone interact. energy: -0.052 local terms energy: -111.116499 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -34.776 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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -340.707953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.707953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.886245 (E_RNA) where: Base-Base interactions energy: -235.990 where: short stacking energy: -101.655 Base-Backbone interact. energy: 0.268 local terms energy: -105.165068 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -337.005923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.005923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.103083 (E_RNA) where: Base-Base interactions energy: -227.631 where: short stacking energy: -106.878 Base-Backbone interact. energy: -0.021 local terms energy: -109.451541 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -36.144 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: 298 Temperature: 0.900000 Total energy: -387.383971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.383971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.487034 (E_RNA) where: Base-Base interactions energy: -266.392 where: short stacking energy: -114.713 Base-Backbone interact. energy: -2.105 local terms energy: -118.990039 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -38.076 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -385.282367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.282367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.353733 (E_RNA) where: Base-Base interactions energy: -264.662 where: short stacking energy: -118.829 Base-Backbone interact. energy: -0.791 local terms energy: -119.901519 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -379.959310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.959310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.067389 (E_RNA) where: Base-Base interactions energy: -265.303 where: short stacking energy: -120.478 Base-Backbone interact. energy: -0.180 local terms energy: -114.584720 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -377.497968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.497968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.646615 (E_RNA) where: Base-Base interactions energy: -257.469 where: short stacking energy: -109.744 Base-Backbone interact. energy: -1.365 local terms energy: -118.813452 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -378.116115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.116115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.306470 (E_RNA) where: Base-Base interactions energy: -258.103 where: short stacking energy: -113.706 Base-Backbone interact. energy: -1.226 local terms energy: -118.977336 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -33.340 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: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -353.170493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.170493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.258570 (E_RNA) where: Base-Base interactions energy: -243.003 where: short stacking energy: -102.856 Base-Backbone interact. energy: -0.246 local terms energy: -110.009511 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -345.987160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.987160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.569268 (E_RNA) where: Base-Base interactions energy: -237.910 where: short stacking energy: -104.486 Base-Backbone interact. energy: -0.002 local terms energy: -108.656540 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -36.769 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: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -339.632819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.632819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.742197 (E_RNA) where: Base-Base interactions energy: -232.796 where: short stacking energy: -96.915 Base-Backbone interact. energy: -0.199 local terms energy: -106.746585 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -27.854 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: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -337.886154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.886154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.202143 (E_RNA) where: Base-Base interactions energy: -228.620 where: short stacking energy: -100.008 Base-Backbone interact. energy: -0.966 local terms energy: -108.615838 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -336.787701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.787701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.938330 (E_RNA) where: Base-Base interactions energy: -231.814 where: short stacking energy: -101.154 Base-Backbone interact. energy: -0.417 local terms energy: -104.707241 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -33.779 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: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -383.044380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.044380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.158137 (E_RNA) where: Base-Base interactions energy: -253.159 where: short stacking energy: -116.883 Base-Backbone interact. energy: -0.168 local terms energy: -129.831362 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -384.591182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.591182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.815609 (E_RNA) where: Base-Base interactions energy: -261.437 where: short stacking energy: -111.336 Base-Backbone interact. energy: -2.102 local terms energy: -121.277406 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -33.742 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -380.265871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.265871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.379479 (E_RNA) where: Base-Base interactions energy: -260.834 where: short stacking energy: -117.957 Base-Backbone interact. energy: -0.729 local terms energy: -118.816141 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -372.147225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.147225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.521730 (E_RNA) where: Base-Base interactions energy: -259.324 where: short stacking energy: -113.063 Base-Backbone interact. energy: -0.122 local terms energy: -113.076245 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -358.100786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.100786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.455276 (E_RNA) where: Base-Base interactions energy: -242.904 where: short stacking energy: -109.759 Base-Backbone interact. energy: -0.006 local terms energy: -115.545620 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -34.647 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: 299 Temperature: 1.150000 Total energy: -349.581447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.581447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.660239 (E_RNA) where: Base-Base interactions energy: -241.041 where: short stacking energy: -108.953 Base-Backbone interact. energy: -0.047 local terms energy: -108.572087 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -28.544 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: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -330.257017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.257017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.340015 (E_RNA) where: Base-Base interactions energy: -230.000 where: short stacking energy: -94.709 Base-Backbone interact. energy: 0.442 local terms energy: -100.781611 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -335.490187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.490187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.845625 (E_RNA) where: Base-Base interactions energy: -231.733 where: short stacking energy: -98.796 Base-Backbone interact. energy: -1.175 local terms energy: -102.937496 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -291.442842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.442842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.674293 (E_RNA) where: Base-Base interactions energy: -186.206 where: short stacking energy: -82.722 Base-Backbone interact. energy: 0.609 local terms energy: -107.076989 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -334.886912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.886912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.197000 (E_RNA) where: Base-Base interactions energy: -232.471 where: short stacking energy: -104.500 Base-Backbone interact. energy: 0.518 local terms energy: -103.243851 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -33.276 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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -387.631180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.631180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.651659 (E_RNA) where: Base-Base interactions energy: -265.534 where: short stacking energy: -124.163 Base-Backbone interact. energy: -0.024 local terms energy: -122.094539 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -386.103244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.103244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.350054 (E_RNA) where: Base-Base interactions energy: -261.107 where: short stacking energy: -121.620 Base-Backbone interact. energy: -0.622 local terms energy: -124.620350 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -38.183 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: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -386.321393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.321393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.363312 (E_RNA) where: Base-Base interactions energy: -264.568 where: short stacking energy: -107.717 Base-Backbone interact. energy: -0.016 local terms energy: -121.779194 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -32.127 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: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -372.536310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.536310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.783843 (E_RNA) where: Base-Base interactions energy: -252.918 where: short stacking energy: -109.025 Base-Backbone interact. energy: -0.513 local terms energy: -119.353093 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -359.884669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.884669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.119665 (E_RNA) where: Base-Base interactions energy: -238.924 where: short stacking energy: -107.420 Base-Backbone interact. energy: -2.095 local terms energy: -119.099879 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -346.013427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.013427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.339875 (E_RNA) where: Base-Base interactions energy: -232.016 where: short stacking energy: -107.511 Base-Backbone interact. energy: -0.004 local terms energy: -115.320415 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 1.326 (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: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -348.282991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.282991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.054070 (E_RNA) where: Base-Base interactions energy: -232.079 where: short stacking energy: -104.803 Base-Backbone interact. energy: -0.025 local terms energy: -116.949935 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -30.369 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: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -333.691675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.691675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.071371 (E_RNA) where: Base-Base interactions energy: -227.757 where: short stacking energy: -97.251 Base-Backbone interact. energy: -0.239 local terms energy: -106.075133 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -316.974236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.974236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.891829 (E_RNA) where: Base-Base interactions energy: -215.496 where: short stacking energy: -85.409 Base-Backbone interact. energy: 0.364 local terms energy: -102.760033 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -27.166 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: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -329.584727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.584727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.806100 (E_RNA) where: Base-Base interactions energy: -228.424 where: short stacking energy: -91.208 Base-Backbone interact. energy: -0.024 local terms energy: -101.358146 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -25.216 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: 301 Temperature: 0.900000 Total energy: -390.042954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.042954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.136685 (E_RNA) where: Base-Base interactions energy: -268.194 where: short stacking energy: -115.986 Base-Backbone interact. energy: -0.361 local terms energy: -121.581663 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -34.378 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: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -382.646844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.646844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.705525 (E_RNA) where: Base-Base interactions energy: -253.804 where: short stacking energy: -97.654 Base-Backbone interact. energy: -0.063 local terms energy: -128.837979 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -31.382 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -380.558520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.558520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.569365 (E_RNA) where: Base-Base interactions energy: -262.214 where: short stacking energy: -113.237 Base-Backbone interact. energy: -0.015 local terms energy: -118.339647 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -364.374778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.374778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.565211 (E_RNA) where: Base-Base interactions energy: -256.991 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.037 local terms energy: -107.536429 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -32.126 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: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -356.193860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.193860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.295178 (E_RNA) where: Base-Base interactions energy: -237.375 where: short stacking energy: -100.288 Base-Backbone interact. energy: -0.324 local terms energy: -118.596369 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -354.518878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.518878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.524704 (E_RNA) where: Base-Base interactions energy: -239.367 where: short stacking energy: -100.781 Base-Backbone interact. energy: -0.404 local terms energy: -114.754456 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -27.881 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: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -354.893719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.893719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.967173 (E_RNA) where: Base-Base interactions energy: -241.811 where: short stacking energy: -113.934 Base-Backbone interact. energy: -0.013 local terms energy: -113.143209 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -35.236 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: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -339.177538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.177538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.541596 (E_RNA) where: Base-Base interactions energy: -228.625 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.020 local terms energy: -110.896812 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -31.969 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: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -320.269717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.269717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.657101 (E_RNA) where: Base-Base interactions energy: -214.900 where: short stacking energy: -97.558 Base-Backbone interact. energy: -0.012 local terms energy: -105.745089 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -29.248 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: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -327.398943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.398943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.688004 (E_RNA) where: Base-Base interactions energy: -216.248 where: short stacking energy: -93.578 Base-Backbone interact. energy: -0.117 local terms energy: -111.323690 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -32.376 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: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -391.809450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.809450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.842020 (E_RNA) where: Base-Base interactions energy: -266.195 where: short stacking energy: -114.140 Base-Backbone interact. energy: -1.207 local terms energy: -124.440793 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -37.353 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: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -392.177381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.177381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.341244 (E_RNA) where: Base-Base interactions energy: -261.151 where: short stacking energy: -117.901 Base-Backbone interact. energy: -0.014 local terms energy: -131.176624 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -34.567 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -382.139671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.139671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.272425 (E_RNA) where: Base-Base interactions energy: -257.711 where: short stacking energy: -114.441 Base-Backbone interact. energy: -1.610 local terms energy: -122.951438 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -35.333 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -369.958282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.958282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.091733 (E_RNA) where: Base-Base interactions energy: -250.087 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.015 local terms energy: -119.989186 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -360.836830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.836830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.074440 (E_RNA) where: Base-Base interactions energy: -244.664 where: short stacking energy: -106.476 Base-Backbone interact. energy: -0.197 local terms energy: -116.213356 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -360.995732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.995732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.527295 (E_RNA) where: Base-Base interactions energy: -240.850 where: short stacking energy: -109.715 Base-Backbone interact. energy: 0.197 local terms energy: -120.873980 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -33.890 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: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -351.098021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.098021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.437741 (E_RNA) where: Base-Base interactions energy: -238.466 where: short stacking energy: -98.299 Base-Backbone interact. energy: -1.488 local terms energy: -111.483921 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -30.860 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -333.153957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.153957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.398661 (E_RNA) where: Base-Base interactions energy: -230.747 where: short stacking energy: -95.693 Base-Backbone interact. energy: -0.724 local terms energy: -101.928046 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -318.555322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.555322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.532066 (E_RNA) where: Base-Base interactions energy: -217.963 where: short stacking energy: -95.102 Base-Backbone interact. energy: -0.100 local terms energy: -101.469893 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -25.276 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: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -336.009729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.009729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.276834 (E_RNA) where: Base-Base interactions energy: -226.233 where: short stacking energy: -102.202 Base-Backbone interact. energy: -0.063 local terms energy: -109.981095 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -394.070837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.070837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.207231 (E_RNA) where: Base-Base interactions energy: -267.240 where: short stacking energy: -121.041 Base-Backbone interact. energy: -0.619 local terms energy: -126.347510 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -387.415482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.415482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.616817 (E_RNA) where: Base-Base interactions energy: -265.842 where: short stacking energy: -119.970 Base-Backbone interact. energy: -0.176 local terms energy: -121.598646 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -37.659 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: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -379.048643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.048643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.124101 (E_RNA) where: Base-Base interactions energy: -254.173 where: short stacking energy: -117.086 Base-Backbone interact. energy: -0.487 local terms energy: -124.463973 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -366.122818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.122818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.136737 (E_RNA) where: Base-Base interactions energy: -246.012 where: short stacking energy: -103.802 Base-Backbone interact. energy: -0.272 local terms energy: -119.852864 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -31.270 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -361.658912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.658912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.010991 (E_RNA) where: Base-Base interactions energy: -256.719 where: short stacking energy: -115.790 Base-Backbone interact. energy: -0.623 local terms energy: -104.668861 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -33.686 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: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -361.148010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.148010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.260823 (E_RNA) where: Base-Base interactions energy: -244.479 where: short stacking energy: -110.720 Base-Backbone interact. energy: -0.025 local terms energy: -116.756527 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -332.392749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.392749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.469850 (E_RNA) where: Base-Base interactions energy: -236.397 where: short stacking energy: -95.725 Base-Backbone interact. energy: 0.143 local terms energy: -96.216071 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -31.126 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: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -340.823830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.823830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.224676 (E_RNA) where: Base-Base interactions energy: -232.739 where: short stacking energy: -100.996 Base-Backbone interact. energy: -0.495 local terms energy: -107.990772 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -339.215999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.215999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.968796 (E_RNA) where: Base-Base interactions energy: -225.034 where: short stacking energy: -106.279 Base-Backbone interact. energy: -0.007 local terms energy: -114.928235 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -32.274 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: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -312.410320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.410320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.778206 (E_RNA) where: Base-Base interactions energy: -206.494 where: short stacking energy: -83.409 Base-Backbone interact. energy: -0.248 local terms energy: -106.035680 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -22.761 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: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -388.649360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.649360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.722289 (E_RNA) where: Base-Base interactions energy: -267.375 where: short stacking energy: -122.488 Base-Backbone interact. energy: -0.031 local terms energy: -121.316005 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -371.386928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.386928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.542296 (E_RNA) where: Base-Base interactions energy: -255.655 where: short stacking energy: -113.269 Base-Backbone interact. energy: -0.402 local terms energy: -115.485385 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -373.573258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.573258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.613692 (E_RNA) where: Base-Base interactions energy: -265.476 where: short stacking energy: -116.858 Base-Backbone interact. energy: -0.001 local terms energy: -108.136776 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -377.167259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.167259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.263356 (E_RNA) where: Base-Base interactions energy: -259.375 where: short stacking energy: -121.318 Base-Backbone interact. energy: -0.470 local terms energy: -117.417980 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -355.946919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.946919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.057954 (E_RNA) where: Base-Base interactions energy: -247.669 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.956 local terms energy: -107.432889 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -348.565900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.565900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.742702 (E_RNA) where: Base-Base interactions energy: -236.499 where: short stacking energy: -103.218 Base-Backbone interact. energy: -0.539 local terms energy: -111.704113 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -351.072187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.072187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.207737 (E_RNA) where: Base-Base interactions energy: -239.930 where: short stacking energy: -114.914 Base-Backbone interact. energy: -2.661 local terms energy: -108.616257 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -337.731919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.731919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.179064 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -102.642 Base-Backbone interact. energy: 1.097 local terms energy: -116.706663 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -29.480 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: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -343.743107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.743107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.515075 (E_RNA) where: Base-Base interactions energy: -232.490 where: short stacking energy: -102.015 Base-Backbone interact. energy: -0.188 local terms energy: -111.837937 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -324.199968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.435675 (E_RNA) where: Base-Base interactions energy: -226.614 where: short stacking energy: -97.810 Base-Backbone interact. energy: -0.293 local terms energy: -97.529070 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -28.537 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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -394.140542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.140542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.186532 (E_RNA) where: Base-Base interactions energy: -265.173 where: short stacking energy: -121.160 Base-Backbone interact. energy: 0.222 local terms energy: -129.234844 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -376.618683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.618683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.728262 (E_RNA) where: Base-Base interactions energy: -250.678 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.022 local terms energy: -126.027596 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -382.933917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.933917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.061606 (E_RNA) where: Base-Base interactions energy: -257.771 where: short stacking energy: -116.222 Base-Backbone interact. energy: -0.067 local terms energy: -125.223514 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -367.104071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.104071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.536576 (E_RNA) where: Base-Base interactions energy: -256.653 where: short stacking energy: -115.658 Base-Backbone interact. energy: -0.084 local terms energy: -110.800330 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -32.255 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: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -357.817996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.817996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.853697 (E_RNA) where: Base-Base interactions energy: -244.446 where: short stacking energy: -114.636 Base-Backbone interact. energy: -0.158 local terms energy: -113.249607 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -34.743 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: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -356.014221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.014221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.393030 (E_RNA) where: Base-Base interactions energy: -244.032 where: short stacking energy: -108.306 Base-Backbone interact. energy: -0.119 local terms energy: -112.241732 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -32.546 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: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -351.516394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.516394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.916974 (E_RNA) where: Base-Base interactions energy: -240.961 where: short stacking energy: -100.163 Base-Backbone interact. energy: -0.375 local terms energy: -110.581012 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -32.941 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -344.141170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.141170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.840349 (E_RNA) where: Base-Base interactions energy: -233.840 where: short stacking energy: -100.872 Base-Backbone interact. energy: -0.062 local terms energy: -110.939147 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -28.261 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: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -323.879758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.879758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.171770 (E_RNA) where: Base-Base interactions energy: -213.757 where: short stacking energy: -88.039 Base-Backbone interact. energy: -0.911 local terms energy: -109.503937 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -28.897 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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -333.619375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.619375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.781372 (E_RNA) where: Base-Base interactions energy: -225.195 where: short stacking energy: -101.099 Base-Backbone interact. energy: -0.195 local terms energy: -108.391999 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -30.599 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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -390.198392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.198392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.199804 (E_RNA) where: Base-Base interactions energy: -265.701 where: short stacking energy: -114.189 Base-Backbone interact. energy: -0.028 local terms energy: -124.470988 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -386.492615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.492615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.560665 (E_RNA) where: Base-Base interactions energy: -265.113 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.005 local terms energy: -121.443087 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -381.730860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.730860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.862999 (E_RNA) where: Base-Base interactions energy: -254.831 where: short stacking energy: -119.504 Base-Backbone interact. energy: -0.007 local terms energy: -127.024399 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -35.418 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: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -363.394826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.394826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.463226 (E_RNA) where: Base-Base interactions energy: -239.664 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.005 local terms energy: -123.794640 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -361.140334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.140334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.366874 (E_RNA) where: Base-Base interactions energy: -247.956 where: short stacking energy: -112.323 Base-Backbone interact. energy: -0.509 local terms energy: -112.902316 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -28.781 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: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -346.540546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.540546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.828469 (E_RNA) where: Base-Base interactions energy: -238.228 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.004 local terms energy: -108.596410 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -30.243 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: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -347.128171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.128171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.562136 (E_RNA) where: Base-Base interactions energy: -240.463 where: short stacking energy: -117.364 Base-Backbone interact. energy: 0.583 local terms energy: -107.682275 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -34.743 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: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -345.820191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.820191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.189495 (E_RNA) where: Base-Base interactions energy: -233.851 where: short stacking energy: -103.507 Base-Backbone interact. energy: -0.161 local terms energy: -112.177604 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -321.300957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.300957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.654582 (E_RNA) where: Base-Base interactions energy: -220.682 where: short stacking energy: -99.186 Base-Backbone interact. energy: -0.211 local terms energy: -100.761990 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -12.770 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -27.654 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: 306 Temperature: 1.350000 Total energy: -329.437135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.437135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.182220 (E_RNA) where: Base-Base interactions energy: -239.161 where: short stacking energy: -96.997 Base-Backbone interact. energy: -0.007 local terms energy: -91.014445 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -398.572820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.572820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.610783 (E_RNA) where: Base-Base interactions energy: -264.003 where: short stacking energy: -122.017 Base-Backbone interact. energy: -0.020 local terms energy: -134.588116 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -390.067595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.067595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.429410 (E_RNA) where: Base-Base interactions energy: -265.222 where: short stacking energy: -116.792 Base-Backbone interact. energy: -2.093 local terms energy: -123.114746 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -375.786978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.786978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.969024 (E_RNA) where: Base-Base interactions energy: -250.297 where: short stacking energy: -116.616 Base-Backbone interact. energy: 0.115 local terms energy: -125.787331 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -35.391 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: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -379.246450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.246450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.309162 (E_RNA) where: Base-Base interactions energy: -256.106 where: short stacking energy: -109.101 Base-Backbone interact. energy: -0.257 local terms energy: -122.945522 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -368.181322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.181322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.427528 (E_RNA) where: Base-Base interactions energy: -258.599 where: short stacking energy: -117.305 Base-Backbone interact. energy: -0.064 local terms energy: -109.764057 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -32.593 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -358.291182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.291182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.528140 (E_RNA) where: Base-Base interactions energy: -251.161 where: short stacking energy: -106.615 Base-Backbone interact. energy: -0.081 local terms energy: -107.286231 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -350.543847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.543847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.042070 (E_RNA) where: Base-Base interactions energy: -237.286 where: short stacking energy: -102.540 Base-Backbone interact. energy: -0.001 local terms energy: -113.755403 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -351.286856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.286856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.513587 (E_RNA) where: Base-Base interactions energy: -241.369 where: short stacking energy: -96.795 Base-Backbone interact. energy: -0.545 local terms energy: -109.599740 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -330.597615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.597615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.926900 (E_RNA) where: Base-Base interactions energy: -213.326 where: short stacking energy: -96.787 Base-Backbone interact. energy: -0.416 local terms energy: -117.185056 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -31.736 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: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -333.811617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.811617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.376429 (E_RNA) where: Base-Base interactions energy: -224.680 where: short stacking energy: -99.852 Base-Backbone interact. energy: 1.276 local terms energy: -110.972673 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -394.042566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.042566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.199946 (E_RNA) where: Base-Base interactions energy: -262.834 where: short stacking energy: -116.882 Base-Backbone interact. energy: -0.125 local terms energy: -131.241718 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -39.026 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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -384.232136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.232136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.664726 (E_RNA) where: Base-Base interactions energy: -256.153 where: short stacking energy: -110.028 Base-Backbone interact. energy: -0.903 local terms energy: -127.608527 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -37.607 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: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -376.046431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.046431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.596791 (E_RNA) where: Base-Base interactions energy: -255.100 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.029 local terms energy: -121.467863 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -35.450 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: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -360.831914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.831914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.951395 (E_RNA) where: Base-Base interactions energy: -240.971 where: short stacking energy: -101.768 Base-Backbone interact. energy: -0.467 local terms energy: -119.513428 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -38.464 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: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -369.343333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.343333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.767365 (E_RNA) where: Base-Base interactions energy: -252.406 where: short stacking energy: -119.607 Base-Backbone interact. energy: -0.435 local terms energy: -116.925811 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -37.011 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: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -358.857460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.857460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.428028 (E_RNA) where: Base-Base interactions energy: -244.397 where: short stacking energy: -107.364 Base-Backbone interact. energy: -0.668 local terms energy: -114.363290 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -353.319061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.319061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.843967 (E_RNA) where: Base-Base interactions energy: -236.196 where: short stacking energy: -98.516 Base-Backbone interact. energy: -0.474 local terms energy: -117.174026 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -319.722004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.722004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.488479 (E_RNA) where: Base-Base interactions energy: -216.452 where: short stacking energy: -96.169 Base-Backbone interact. energy: -0.147 local terms energy: -103.889816 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -21.592 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: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -333.865228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.865228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.065709 (E_RNA) where: Base-Base interactions energy: -234.496 where: short stacking energy: -111.580 Base-Backbone interact. energy: -0.011 local terms energy: -99.559507 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -327.673336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.673336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.167390 (E_RNA) where: Base-Base interactions energy: -226.484 where: short stacking energy: -99.537 Base-Backbone interact. energy: -0.139 local terms energy: -101.544891 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -393.608368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.608368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.966268 (E_RNA) where: Base-Base interactions energy: -264.531 where: short stacking energy: -122.401 Base-Backbone interact. energy: -0.001 local terms energy: -129.434761 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -36.098 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: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -390.732104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.732104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.801422 (E_RNA) where: Base-Base interactions energy: -266.314 where: short stacking energy: -122.631 Base-Backbone interact. energy: -0.003 local terms energy: -124.484504 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -376.122566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.122566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.239591 (E_RNA) where: Base-Base interactions energy: -261.706 where: short stacking energy: -118.046 Base-Backbone interact. energy: -0.326 local terms energy: -114.207530 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -377.295237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.295237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.433401 (E_RNA) where: Base-Base interactions energy: -249.447 where: short stacking energy: -107.527 Base-Backbone interact. energy: -1.055 local terms energy: -126.931709 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -35.918 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: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -360.084102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.084102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.438110 (E_RNA) where: Base-Base interactions energy: -244.633 where: short stacking energy: -109.055 Base-Backbone interact. energy: -0.466 local terms energy: -115.339210 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -32.269 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: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -341.048262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.048262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.572157 (E_RNA) where: Base-Base interactions energy: -228.133 where: short stacking energy: -100.996 Base-Backbone interact. energy: -0.007 local terms energy: -113.431863 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -30.809 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: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -345.829995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.829995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.885596 (E_RNA) where: Base-Base interactions energy: -235.091 where: short stacking energy: -93.263 Base-Backbone interact. energy: -0.515 local terms energy: -110.279288 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -333.885256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.885256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.253005 (E_RNA) where: Base-Base interactions energy: -226.060 where: short stacking energy: -92.381 Base-Backbone interact. energy: -0.446 local terms energy: -107.746572 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -31.117 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: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -331.018706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.018706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.610555 (E_RNA) where: Base-Base interactions energy: -230.262 where: short stacking energy: -97.969 Base-Backbone interact. energy: -0.002 local terms energy: -101.347137 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -36.790 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: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -316.139560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.139560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.262787 (E_RNA) where: Base-Base interactions energy: -223.603 where: short stacking energy: -95.384 Base-Backbone interact. energy: -0.233 local terms energy: -92.426774 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -22.705 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: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -387.696308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.696308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.835108 (E_RNA) where: Base-Base interactions energy: -267.024 where: short stacking energy: -117.895 Base-Backbone interact. energy: -0.115 local terms energy: -120.696881 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -35.262 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: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -384.557891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.557891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.708786 (E_RNA) where: Base-Base interactions energy: -260.545 where: short stacking energy: -115.789 Base-Backbone interact. energy: 0.653 local terms energy: -124.817254 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -375.360630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.360630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.608721 (E_RNA) where: Base-Base interactions energy: -252.900 where: short stacking energy: -108.033 Base-Backbone interact. energy: 1.772 local terms energy: -124.481002 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -373.578028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.578028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.979927 (E_RNA) where: Base-Base interactions energy: -249.975 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.008 local terms energy: -123.997023 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -35.919 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: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -365.305075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.305075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.523327 (E_RNA) where: Base-Base interactions energy: -251.883 where: short stacking energy: -114.475 Base-Backbone interact. energy: -0.047 local terms energy: -113.593403 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -36.524 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: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -375.192999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.192999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.322082 (E_RNA) where: Base-Base interactions energy: -251.635 where: short stacking energy: -121.255 Base-Backbone interact. energy: -0.289 local terms energy: -123.397827 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -36.801 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: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -336.143603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.143603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.379944 (E_RNA) where: Base-Base interactions energy: -226.781 where: short stacking energy: -83.817 Base-Backbone interact. energy: -0.764 local terms energy: -108.835191 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -348.268681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.268681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.498937 (E_RNA) where: Base-Base interactions energy: -232.337 where: short stacking energy: -94.910 Base-Backbone interact. energy: -0.003 local terms energy: -116.158709 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -331.322877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.322877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.985673 (E_RNA) where: Base-Base interactions energy: -228.089 where: short stacking energy: -103.342 Base-Backbone interact. energy: 0.714 local terms energy: -104.610993 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -327.667426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.667426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.088982 (E_RNA) where: Base-Base interactions energy: -233.120 where: short stacking energy: -98.088 Base-Backbone interact. energy: -0.728 local terms energy: -94.240625 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -29.959 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: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -393.533165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.533165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.738653 (E_RNA) where: Base-Base interactions energy: -263.967 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.002 local terms energy: -129.769707 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -392.397408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.397408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.432427 (E_RNA) where: Base-Base interactions energy: -266.666 where: short stacking energy: -123.226 Base-Backbone interact. energy: -0.260 local terms energy: -125.506498 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -370.095299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.095299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.415631 (E_RNA) where: Base-Base interactions energy: -255.319 where: short stacking energy: -110.450 Base-Backbone interact. energy: -0.058 local terms energy: -115.038820 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -30.280 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: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -377.375005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.375005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.531180 (E_RNA) where: Base-Base interactions energy: -254.767 where: short stacking energy: -112.348 Base-Backbone interact. energy: -0.169 local terms energy: -122.595492 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -373.935220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.935220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.072045 (E_RNA) where: Base-Base interactions energy: -257.058 where: short stacking energy: -116.241 Base-Backbone interact. energy: -1.058 local terms energy: -115.956182 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -356.088435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.088435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.237059 (E_RNA) where: Base-Base interactions energy: -245.283 where: short stacking energy: -106.782 Base-Backbone interact. energy: -0.026 local terms energy: -110.927697 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -29.964 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: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -346.786731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.786731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.915619 (E_RNA) where: Base-Base interactions energy: -236.318 where: short stacking energy: -99.234 Base-Backbone interact. energy: -0.424 local terms energy: -110.174378 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -28.737 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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -351.578072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.578072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.861059 (E_RNA) where: Base-Base interactions energy: -240.741 where: short stacking energy: -99.800 Base-Backbone interact. energy: -0.214 local terms energy: -110.905356 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -322.817102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.817102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.428698 (E_RNA) where: Base-Base interactions energy: -217.850 where: short stacking energy: -94.080 Base-Backbone interact. energy: -0.176 local terms energy: -105.403417 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -28.548 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: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -316.567662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.567662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.888545 (E_RNA) where: Base-Base interactions energy: -235.695 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.063 local terms energy: -81.130071 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -9.769 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -398.989084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.989084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.128231 (E_RNA) where: Base-Base interactions energy: -285.065 where: short stacking energy: -125.313 Base-Backbone interact. energy: -0.159 local terms energy: -113.904206 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -35.847 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -378.202398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.202398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.798779 (E_RNA) where: Base-Base interactions energy: -258.700 where: short stacking energy: -117.336 Base-Backbone interact. energy: -0.044 local terms energy: -120.053890 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -376.287663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.287663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.323617 (E_RNA) where: Base-Base interactions energy: -252.749 where: short stacking energy: -114.224 Base-Backbone interact. energy: -0.241 local terms energy: -123.333874 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -379.024180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.024180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.160834 (E_RNA) where: Base-Base interactions energy: -262.467 where: short stacking energy: -116.592 Base-Backbone interact. energy: -0.653 local terms energy: -116.041652 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -35.139 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: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -355.266300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.266300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.726579 (E_RNA) where: Base-Base interactions energy: -237.424 where: short stacking energy: -108.123 Base-Backbone interact. energy: -0.015 local terms energy: -118.286868 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -338.192610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.192610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.542073 (E_RNA) where: Base-Base interactions energy: -228.551 where: short stacking energy: -101.291 Base-Backbone interact. energy: -0.241 local terms energy: -109.750089 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -27.487 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: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -342.941790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.941790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.208165 (E_RNA) where: Base-Base interactions energy: -228.978 where: short stacking energy: -108.997 Base-Backbone interact. energy: 0.163 local terms energy: -114.392553 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -343.772053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.772053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.795254 (E_RNA) where: Base-Base interactions energy: -233.886 where: short stacking energy: -105.132 Base-Backbone interact. energy: -0.003 local terms energy: -109.906676 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -33.800 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: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -320.131270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.131270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.644692 (E_RNA) where: Base-Base interactions energy: -211.245 where: short stacking energy: -95.332 Base-Backbone interact. energy: -0.509 local terms energy: -108.890032 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -29.817 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: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -337.217074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.217074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.664721 (E_RNA) where: Base-Base interactions energy: -234.218 where: short stacking energy: -108.105 Base-Backbone interact. energy: 3.483 local terms energy: -106.929010 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -396.112453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.112453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.249015 (E_RNA) where: Base-Base interactions energy: -263.997 where: short stacking energy: -120.473 Base-Backbone interact. energy: -0.209 local terms energy: -132.042709 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -387.400541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.400541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.448273 (E_RNA) where: Base-Base interactions energy: -265.598 where: short stacking energy: -116.950 Base-Backbone interact. energy: -0.706 local terms energy: -121.144297 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -35.956 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: 313 Temperature: 1.000000 Total energy: -382.590217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.590217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.931212 (E_RNA) where: Base-Base interactions energy: -256.207 where: short stacking energy: -114.251 Base-Backbone interact. energy: -0.372 local terms energy: -126.352377 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -373.636959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.636959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.937109 (E_RNA) where: Base-Base interactions energy: -250.922 where: short stacking energy: -111.560 Base-Backbone interact. energy: -0.004 local terms energy: -123.010929 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -358.788466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.788466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.016240 (E_RNA) where: Base-Base interactions energy: -250.232 where: short stacking energy: -110.345 Base-Backbone interact. energy: -0.262 local terms energy: -108.521855 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -30.294 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: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -354.936250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.936250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.494414 (E_RNA) where: Base-Base interactions energy: -242.067 where: short stacking energy: -109.973 Base-Backbone interact. energy: 0.373 local terms energy: -113.800290 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -342.119015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.119015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.304330 (E_RNA) where: Base-Base interactions energy: -228.940 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.030 local terms energy: -113.334503 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -336.442039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.442039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.702482 (E_RNA) where: Base-Base interactions energy: -225.908 where: short stacking energy: -100.641 Base-Backbone interact. energy: -0.017 local terms energy: -110.777136 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -325.461762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.461762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.490611 (E_RNA) where: Base-Base interactions energy: -219.698 where: short stacking energy: -85.929 Base-Backbone interact. energy: 0.820 local terms energy: -106.613040 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -24.981 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: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -314.079888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.079888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.195954 (E_RNA) where: Base-Base interactions energy: -221.161 where: short stacking energy: -95.485 Base-Backbone interact. energy: -0.238 local terms energy: -93.796168 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -31.784 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: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -396.085992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.085992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.258691 (E_RNA) where: Base-Base interactions energy: -268.537 where: short stacking energy: -121.941 Base-Backbone interact. energy: -0.776 local terms energy: -126.945381 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -387.532732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.532732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.538500 (E_RNA) where: Base-Base interactions energy: -267.457 where: short stacking energy: -119.450 Base-Backbone interact. energy: -0.003 local terms energy: -120.078596 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -369.769814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.769814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.970427 (E_RNA) where: Base-Base interactions energy: -248.536 where: short stacking energy: -112.376 Base-Backbone interact. energy: -0.097 local terms energy: -121.337132 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -363.598121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.598121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.037411 (E_RNA) where: Base-Base interactions energy: -245.602 where: short stacking energy: -110.413 Base-Backbone interact. energy: -0.157 local terms energy: -118.279139 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -33.159 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: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -359.330072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.330072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.399050 (E_RNA) where: Base-Base interactions energy: -244.321 where: short stacking energy: -104.906 Base-Backbone interact. energy: -1.027 local terms energy: -114.050537 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -35.304 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: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -349.929666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.929666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.131260 (E_RNA) where: Base-Base interactions energy: -233.497 where: short stacking energy: -98.579 Base-Backbone interact. energy: -0.003 local terms energy: -116.631741 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -350.956546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.956546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.168557 (E_RNA) where: Base-Base interactions energy: -243.604 where: short stacking energy: -112.345 Base-Backbone interact. energy: -0.007 local terms energy: -107.557529 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -8.066 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -339.254716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.254716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.502146 (E_RNA) where: Base-Base interactions energy: -229.226 where: short stacking energy: -93.739 Base-Backbone interact. energy: 2.605 local terms energy: -112.881556 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -352.114964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.114964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.306612 (E_RNA) where: Base-Base interactions energy: -245.031 where: short stacking energy: -116.147 Base-Backbone interact. energy: -0.043 local terms energy: -107.232236 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -32.035 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: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -318.823979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.823979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.060499 (E_RNA) where: Base-Base interactions energy: -228.933 where: short stacking energy: -102.411 Base-Backbone interact. energy: -0.020 local terms energy: -90.106947 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -30.089 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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -387.047062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.047062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.173250 (E_RNA) where: Base-Base interactions energy: -268.671 where: short stacking energy: -116.741 Base-Backbone interact. energy: -0.227 local terms energy: -118.274935 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -35.749 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: 315 Temperature: 0.950000 Total energy: -386.785814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.785814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.937485 (E_RNA) where: Base-Base interactions energy: -270.349 where: short stacking energy: -118.831 Base-Backbone interact. energy: 0.175 local terms energy: -116.762636 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -392.002296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.002296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.075141 (E_RNA) where: Base-Base interactions energy: -270.650 where: short stacking energy: -114.628 Base-Backbone interact. energy: -0.158 local terms energy: -121.267649 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -374.268852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.268852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.597968 (E_RNA) where: Base-Base interactions energy: -257.204 where: short stacking energy: -119.445 Base-Backbone interact. energy: -0.010 local terms energy: -117.383968 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -367.475310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.475310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.567575 (E_RNA) where: Base-Base interactions energy: -251.837 where: short stacking energy: -106.982 Base-Backbone interact. energy: -0.000 local terms energy: -115.729971 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -358.239496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.239496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.331187 (E_RNA) where: Base-Base interactions energy: -249.972 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.530 local terms energy: -107.828536 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -346.822741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.822741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.019151 (E_RNA) where: Base-Base interactions energy: -233.107 where: short stacking energy: -103.089 Base-Backbone interact. energy: -0.220 local terms energy: -113.692071 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -31.379 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: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -337.655515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.655515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.003316 (E_RNA) where: Base-Base interactions energy: -227.511 where: short stacking energy: -105.970 Base-Backbone interact. energy: -0.005 local terms energy: -110.487158 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -31.443 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: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -351.556259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.556259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.758526 (E_RNA) where: Base-Base interactions energy: -244.988 where: short stacking energy: -110.623 Base-Backbone interact. energy: -0.402 local terms energy: -106.368551 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -327.877983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.877983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.449619 (E_RNA) where: Base-Base interactions energy: -229.626 where: short stacking energy: -102.702 Base-Backbone interact. energy: -0.061 local terms energy: -98.762521 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -30.280 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: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -396.698911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.698911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.758488 (E_RNA) where: Base-Base interactions energy: -267.351 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.028 local terms energy: -129.379253 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -393.830748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.830748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.912461 (E_RNA) where: Base-Base interactions energy: -272.646 where: short stacking energy: -126.045 Base-Backbone interact. energy: 0.025 local terms energy: -121.291315 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -378.347416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.347416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.370584 (E_RNA) where: Base-Base interactions energy: -261.681 where: short stacking energy: -115.589 Base-Backbone interact. energy: -0.323 local terms energy: -116.366376 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -34.309 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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -367.705532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.705532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.041531 (E_RNA) where: Base-Base interactions energy: -245.835 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.670 local terms energy: -121.536592 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -37.462 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: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -354.890797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.890797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.536683 (E_RNA) where: Base-Base interactions energy: -241.976 where: short stacking energy: -105.418 Base-Backbone interact. energy: -0.065 local terms energy: -113.495132 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -32.578 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: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -357.887775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.887775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.032240 (E_RNA) where: Base-Base interactions energy: -242.707 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.006 local terms energy: -115.318603 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -37.550 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: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -338.514706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.514706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.706455 (E_RNA) where: Base-Base interactions energy: -234.773 where: short stacking energy: -101.659 Base-Backbone interact. energy: -0.026 local terms energy: -103.907286 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -350.534621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.534621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.651229 (E_RNA) where: Base-Base interactions energy: -237.388 where: short stacking energy: -102.471 Base-Backbone interact. energy: -0.003 local terms energy: -113.260475 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -331.508153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.508153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.745785 (E_RNA) where: Base-Base interactions energy: -219.962 where: short stacking energy: -86.532 Base-Backbone interact. energy: -0.247 local terms energy: -111.536848 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -329.827687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.827687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.265767 (E_RNA) where: Base-Base interactions energy: -240.615 where: short stacking energy: -101.172 Base-Backbone interact. energy: -0.126 local terms energy: -89.524737 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -32.662 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: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -392.973413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.973413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.102526 (E_RNA) where: Base-Base interactions energy: -264.225 where: short stacking energy: -115.296 Base-Backbone interact. energy: -0.860 local terms energy: -128.017203 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -382.881915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.881915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.970543 (E_RNA) where: Base-Base interactions energy: -255.721 where: short stacking energy: -111.769 Base-Backbone interact. energy: -0.010 local terms energy: -127.240136 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -378.654075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.654075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.669289 (E_RNA) where: Base-Base interactions energy: -262.150 where: short stacking energy: -115.444 Base-Backbone interact. energy: -0.208 local terms energy: -116.311754 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -376.434242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.434242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.637991 (E_RNA) where: Base-Base interactions energy: -265.325 where: short stacking energy: -109.719 Base-Backbone interact. energy: -0.012 local terms energy: -111.301448 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -364.784149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.784149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.896152 (E_RNA) where: Base-Base interactions energy: -244.496 where: short stacking energy: -108.157 Base-Backbone interact. energy: -0.009 local terms energy: -120.391344 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -36.369 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: 317 Temperature: 1.150000 Total energy: -362.374543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.374543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.665302 (E_RNA) where: Base-Base interactions energy: -243.817 where: short stacking energy: -110.083 Base-Backbone interact. energy: -0.025 local terms energy: -118.823408 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -351.319904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.319904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.385969 (E_RNA) where: Base-Base interactions energy: -247.375 where: short stacking energy: -102.545 Base-Backbone interact. energy: -0.695 local terms energy: -103.315773 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -26.971 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: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -322.606279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.606279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.969392 (E_RNA) where: Base-Base interactions energy: -218.231 where: short stacking energy: -93.820 Base-Backbone interact. energy: -0.167 local terms energy: -104.571107 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -31.708 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: 317 Temperature: 1.300000 Total energy: -326.059041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.059041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.270019 (E_RNA) where: Base-Base interactions energy: -223.661 where: short stacking energy: -97.941 Base-Backbone interact. energy: -0.010 local terms energy: -102.598152 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -29.624 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: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -311.195403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.195403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.250687 (E_RNA) where: Base-Base interactions energy: -217.502 where: short stacking energy: -91.503 Base-Backbone interact. energy: -0.042 local terms energy: -94.706273 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -394.618716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.618716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.645721 (E_RNA) where: Base-Base interactions energy: -265.420 where: short stacking energy: -114.601 Base-Backbone interact. energy: -0.309 local terms energy: -128.916236 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -389.726999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.726999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.930269 (E_RNA) where: Base-Base interactions energy: -267.509 where: short stacking energy: -126.058 Base-Backbone interact. energy: -1.603 local terms energy: -120.818590 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -34.420 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: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -371.549984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.549984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.703680 (E_RNA) where: Base-Base interactions energy: -252.887 where: short stacking energy: -112.810 Base-Backbone interact. energy: -0.001 local terms energy: -118.815990 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -368.554738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.554738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.040265 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -111.196 Base-Backbone interact. energy: -0.001 local terms energy: -119.813320 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -369.826291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.826291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.854570 (E_RNA) where: Base-Base interactions energy: -251.257 where: short stacking energy: -106.591 Base-Backbone interact. energy: -1.331 local terms energy: -117.266928 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -364.853763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.853763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.954686 (E_RNA) where: Base-Base interactions energy: -238.758 where: short stacking energy: -110.117 Base-Backbone interact. energy: -0.196 local terms energy: -126.000441 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -36.008 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: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -347.816882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.816882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.116170 (E_RNA) where: Base-Base interactions energy: -244.546 where: short stacking energy: -103.228 Base-Backbone interact. energy: 0.071 local terms energy: -103.641639 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -340.291749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.291749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.460240 (E_RNA) where: Base-Base interactions energy: -235.192 where: short stacking energy: -110.231 Base-Backbone interact. energy: -0.164 local terms energy: -105.104188 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -29.202 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: 318 Temperature: 1.300000 Total energy: -327.138850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.138850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.418506 (E_RNA) where: Base-Base interactions energy: -231.400 where: short stacking energy: -93.380 Base-Backbone interact. energy: -0.223 local terms energy: -95.796373 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -332.072701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.072701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.865784 (E_RNA) where: Base-Base interactions energy: -238.131 where: short stacking energy: -106.754 Base-Backbone interact. energy: -0.163 local terms energy: -94.572005 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -394.524238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.524238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.672689 (E_RNA) where: Base-Base interactions energy: -268.296 where: short stacking energy: -118.495 Base-Backbone interact. energy: -0.500 local terms energy: -125.876611 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -384.152107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.152107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.291114 (E_RNA) where: Base-Base interactions energy: -266.090 where: short stacking energy: -123.529 Base-Backbone interact. energy: -0.005 local terms energy: -118.196889 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -378.915136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.915136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.995181 (E_RNA) where: Base-Base interactions energy: -255.062 where: short stacking energy: -120.991 Base-Backbone interact. energy: -1.021 local terms energy: -122.912039 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -371.618425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.618425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.859362 (E_RNA) where: Base-Base interactions energy: -255.290 where: short stacking energy: -105.691 Base-Backbone interact. energy: -0.347 local terms energy: -116.222876 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -32.589 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: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -368.154750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.154750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.201317 (E_RNA) where: Base-Base interactions energy: -249.987 where: short stacking energy: -115.715 Base-Backbone interact. energy: -0.412 local terms energy: -117.802261 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -355.062970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.062970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.344964 (E_RNA) where: Base-Base interactions energy: -243.270 where: short stacking energy: -110.913 Base-Backbone interact. energy: -0.887 local terms energy: -111.187689 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -354.298432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.298432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.680582 (E_RNA) where: Base-Base interactions energy: -240.100 where: short stacking energy: -109.888 Base-Backbone interact. energy: -0.058 local terms energy: -114.522318 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -343.551136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.551136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.236388 (E_RNA) where: Base-Base interactions energy: -251.260 where: short stacking energy: -108.274 Base-Backbone interact. energy: -0.038 local terms energy: -92.938197 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -300.599559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.599559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.191815 (E_RNA) where: Base-Base interactions energy: -212.811 where: short stacking energy: -100.727 Base-Backbone interact. energy: -0.232 local terms energy: -89.148490 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -317.546050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.546050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.959850 (E_RNA) where: Base-Base interactions energy: -216.061 where: short stacking energy: -94.022 Base-Backbone interact. energy: -0.102 local terms energy: -101.796934 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -394.197946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.197946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.407897 (E_RNA) where: Base-Base interactions energy: -267.026 where: short stacking energy: -118.702 Base-Backbone interact. energy: -0.219 local terms energy: -127.162611 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -383.142071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.142071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.791223 (E_RNA) where: Base-Base interactions energy: -258.040 where: short stacking energy: -122.260 Base-Backbone interact. energy: -0.038 local terms energy: -125.713489 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -375.524383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.524383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.881090 (E_RNA) where: Base-Base interactions energy: -252.327 where: short stacking energy: -113.497 Base-Backbone interact. energy: -0.002 local terms energy: -123.551788 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -371.885557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.885557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.125414 (E_RNA) where: Base-Base interactions energy: -256.504 where: short stacking energy: -106.585 Base-Backbone interact. energy: -0.004 local terms energy: -115.617416 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -34.973 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: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -357.886849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.886849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.403532 (E_RNA) where: Base-Base interactions energy: -252.493 where: short stacking energy: -110.976 Base-Backbone interact. energy: -0.292 local terms energy: -105.618817 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -31.495 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: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -360.633268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.633268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.735765 (E_RNA) where: Base-Base interactions energy: -244.537 where: short stacking energy: -106.766 Base-Backbone interact. energy: -0.353 local terms energy: -115.845572 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -31.884 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: 320 Temperature: 1.200000 Total energy: -354.400780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.400780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.846745 (E_RNA) where: Base-Base interactions energy: -236.979 where: short stacking energy: -109.671 Base-Backbone interact. energy: -0.096 local terms energy: -117.772410 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -37.323 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: 320 Temperature: 1.250000 Total energy: -332.502774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.502774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.773669 (E_RNA) where: Base-Base interactions energy: -237.791 where: short stacking energy: -96.640 Base-Backbone interact. energy: -0.068 local terms energy: -94.914812 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -313.041554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.041554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.508515 (E_RNA) where: Base-Base interactions energy: -226.513 where: short stacking energy: -99.712 Base-Backbone interact. energy: -0.176 local terms energy: -86.820167 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -26.491 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: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -319.519889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.519889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.965194 (E_RNA) where: Base-Base interactions energy: -209.696 where: short stacking energy: -87.429 Base-Backbone interact. energy: -0.853 local terms energy: -109.415928 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -392.043923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.043923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.596019 (E_RNA) where: Base-Base interactions energy: -264.179 where: short stacking energy: -119.650 Base-Backbone interact. energy: -0.866 local terms energy: -127.551295 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -36.550 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: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -383.127096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.127096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.229094 (E_RNA) where: Base-Base interactions energy: -267.748 where: short stacking energy: -121.808 Base-Backbone interact. energy: -0.072 local terms energy: -115.408352 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -37.024 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -378.766237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.766237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.945512 (E_RNA) where: Base-Base interactions energy: -256.461 where: short stacking energy: -114.584 Base-Backbone interact. energy: -0.043 local terms energy: -122.441475 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -373.572497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.572497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.795540 (E_RNA) where: Base-Base interactions energy: -250.898 where: short stacking energy: -111.844 Base-Backbone interact. energy: -0.522 local terms energy: -122.375450 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -30.917 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: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -367.748364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.748364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.793438 (E_RNA) where: Base-Base interactions energy: -249.137 where: short stacking energy: -110.173 Base-Backbone interact. energy: 0.958 local terms energy: -119.613766 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -36.332 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: 321 Temperature: 1.150000 Total energy: -350.610867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.610867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.096772 (E_RNA) where: Base-Base interactions energy: -238.228 where: short stacking energy: -99.899 Base-Backbone interact. energy: -0.109 local terms energy: -112.760302 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -345.930965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.930965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.672634 (E_RNA) where: Base-Base interactions energy: -234.807 where: short stacking energy: -102.005 Base-Backbone interact. energy: -0.234 local terms energy: -111.631403 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -349.606577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.606577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.767914 (E_RNA) where: Base-Base interactions energy: -241.333 where: short stacking energy: -106.006 Base-Backbone interact. energy: -0.001 local terms energy: -108.434098 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -317.920132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.920132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.122855 (E_RNA) where: Base-Base interactions energy: -224.745 where: short stacking energy: -97.881 Base-Backbone interact. energy: -0.157 local terms energy: -93.220726 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -330.316193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.316193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.928778 (E_RNA) where: Base-Base interactions energy: -227.217 where: short stacking energy: -98.049 Base-Backbone interact. energy: -0.609 local terms energy: -103.102408 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -382.778732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.778732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.887612 (E_RNA) where: Base-Base interactions energy: -258.905 where: short stacking energy: -116.001 Base-Backbone interact. energy: -0.426 local terms energy: -123.556418 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -376.229087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.229087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.371467 (E_RNA) where: Base-Base interactions energy: -257.167 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.670 local terms energy: -118.533925 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -32.200 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: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -378.764969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.764969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.844508 (E_RNA) where: Base-Base interactions energy: -261.727 where: short stacking energy: -114.383 Base-Backbone interact. energy: -0.240 local terms energy: -116.877165 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -377.566706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.566706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.692705 (E_RNA) where: Base-Base interactions energy: -256.905 where: short stacking energy: -111.991 Base-Backbone interact. energy: -1.297 local terms energy: -119.491532 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -31.696 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: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -363.799920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.799920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.064367 (E_RNA) where: Base-Base interactions energy: -245.120 where: short stacking energy: -111.928 Base-Backbone interact. energy: -0.291 local terms energy: -118.652909 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -369.478971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.478971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.547164 (E_RNA) where: Base-Base interactions energy: -252.970 where: short stacking energy: -111.686 Base-Backbone interact. energy: -1.884 local terms energy: -114.693457 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -34.620 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: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -344.934023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.934023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.380145 (E_RNA) where: Base-Base interactions energy: -240.790 where: short stacking energy: -109.052 Base-Backbone interact. energy: -0.001 local terms energy: -104.589763 where: bonds (distance) C4'-P energy: -6.390 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -36.401 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: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -337.233073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.233073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.470976 (E_RNA) where: Base-Base interactions energy: -236.121 where: short stacking energy: -100.263 Base-Backbone interact. energy: -0.296 local terms energy: -101.053305 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -329.205503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.205503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.520944 (E_RNA) where: Base-Base interactions energy: -230.102 where: short stacking energy: -102.121 Base-Backbone interact. energy: -0.221 local terms energy: -99.197624 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -25.137 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: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -325.330973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.330973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.719517 (E_RNA) where: Base-Base interactions energy: -213.807 where: short stacking energy: -92.305 Base-Backbone interact. energy: -0.362 local terms energy: -111.549704 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -27.004 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: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -383.875466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.875466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.911830 (E_RNA) where: Base-Base interactions energy: -263.421 where: short stacking energy: -112.528 Base-Backbone interact. energy: -0.680 local terms energy: -119.810604 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -385.663671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.663671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.852191 (E_RNA) where: Base-Base interactions energy: -257.060 where: short stacking energy: -114.939 Base-Backbone interact. energy: -0.190 local terms energy: -128.602528 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -380.859111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.859111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.053664 (E_RNA) where: Base-Base interactions energy: -260.594 where: short stacking energy: -113.550 Base-Backbone interact. energy: -0.610 local terms energy: -119.849700 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -36.002 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: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -371.310854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.310854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.598696 (E_RNA) where: Base-Base interactions energy: -252.760 where: short stacking energy: -110.291 Base-Backbone interact. energy: -0.726 local terms energy: -118.112637 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -372.198862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.198862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.342881 (E_RNA) where: Base-Base interactions energy: -254.841 where: short stacking energy: -114.940 Base-Backbone interact. energy: -0.189 local terms energy: -117.313618 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -364.357883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.357883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.446952 (E_RNA) where: Base-Base interactions energy: -246.439 where: short stacking energy: -105.801 Base-Backbone interact. energy: -0.241 local terms energy: -117.767513 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -354.435881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.435881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.594291 (E_RNA) where: Base-Base interactions energy: -243.266 where: short stacking energy: -116.420 Base-Backbone interact. energy: -0.192 local terms energy: -111.136183 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -350.252889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.252889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.537842 (E_RNA) where: Base-Base interactions energy: -241.075 where: short stacking energy: -107.849 Base-Backbone interact. energy: -0.031 local terms energy: -109.431699 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -308.113129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.113129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.504704 (E_RNA) where: Base-Base interactions energy: -206.909 where: short stacking energy: -94.646 Base-Backbone interact. energy: -0.727 local terms energy: -100.868338 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -313.042337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.042337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.236142 (E_RNA) where: Base-Base interactions energy: -221.889 where: short stacking energy: -91.544 Base-Backbone interact. energy: -0.437 local terms energy: -90.909726 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -28.019 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: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -391.324519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.324519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.363434 (E_RNA) where: Base-Base interactions energy: -267.936 where: short stacking energy: -113.945 Base-Backbone interact. energy: -0.460 local terms energy: -122.968003 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -32.520 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: 324 Temperature: 0.950000 Total energy: -377.368349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.368349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.467720 (E_RNA) where: Base-Base interactions energy: -254.129 where: short stacking energy: -115.706 Base-Backbone interact. energy: 0.637 local terms energy: -123.975954 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -32.647 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: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -384.420145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.420145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.428883 (E_RNA) where: Base-Base interactions energy: -260.250 where: short stacking energy: -121.728 Base-Backbone interact. energy: -0.472 local terms energy: -123.705993 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -363.052590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.052590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.108571 (E_RNA) where: Base-Base interactions energy: -246.248 where: short stacking energy: -113.676 Base-Backbone interact. energy: -0.005 local terms energy: -116.856033 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -365.206756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.206756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.583029 (E_RNA) where: Base-Base interactions energy: -252.762 where: short stacking energy: -115.667 Base-Backbone interact. energy: 2.601 local terms energy: -115.422022 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -39.884 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: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -365.395625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.395625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.815930 (E_RNA) where: Base-Base interactions energy: -245.588 where: short stacking energy: -111.102 Base-Backbone interact. energy: -1.121 local terms energy: -119.106023 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -351.673191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.673191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.803481 (E_RNA) where: Base-Base interactions energy: -244.936 where: short stacking energy: -103.103 Base-Backbone interact. energy: 0.851 local terms energy: -107.718574 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -33.555 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: 324 Temperature: 1.250000 Total energy: -344.645272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.645272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.881507 (E_RNA) where: Base-Base interactions energy: -245.152 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.135 local terms energy: -99.594644 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -31.446 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: 324 Temperature: 1.300000 Total energy: -317.517853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.517853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.962289 (E_RNA) where: Base-Base interactions energy: -221.929 where: short stacking energy: -94.618 Base-Backbone interact. energy: -0.334 local terms energy: -96.699504 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -306.371316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.371316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.633695 (E_RNA) where: Base-Base interactions energy: -207.278 where: short stacking energy: -86.103 Base-Backbone interact. energy: -0.005 local terms energy: -100.351505 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -395.491184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.491184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.500495 (E_RNA) where: Base-Base interactions energy: -267.995 where: short stacking energy: -122.306 Base-Backbone interact. energy: -0.022 local terms energy: -127.483698 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -35.859 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: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -379.827961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.827961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.975067 (E_RNA) where: Base-Base interactions energy: -261.517 where: short stacking energy: -115.361 Base-Backbone interact. energy: -0.247 local terms energy: -118.211871 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -383.432333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.432333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.495201 (E_RNA) where: Base-Base interactions energy: -263.979 where: short stacking energy: -113.577 Base-Backbone interact. energy: -0.065 local terms energy: -119.451217 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -370.846105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.846105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.894612 (E_RNA) where: Base-Base interactions energy: -260.446 where: short stacking energy: -117.437 Base-Backbone interact. energy: 2.415 local terms energy: -112.863639 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -37.408 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: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -361.078641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.078641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.214891 (E_RNA) where: Base-Base interactions energy: -251.403 where: short stacking energy: -114.131 Base-Backbone interact. energy: -0.102 local terms energy: -109.710820 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -29.858 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: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -352.425332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.425332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.630009 (E_RNA) where: Base-Base interactions energy: -236.766 where: short stacking energy: -100.324 Base-Backbone interact. energy: -0.319 local terms energy: -115.545766 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -353.688095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.688095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.733052 (E_RNA) where: Base-Base interactions energy: -233.580 where: short stacking energy: -104.520 Base-Backbone interact. energy: -0.150 local terms energy: -120.002626 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -353.011697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.011697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.106880 (E_RNA) where: Base-Base interactions energy: -242.618 where: short stacking energy: -97.839 Base-Backbone interact. energy: -0.107 local terms energy: -110.382120 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -35.638 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: 325 Temperature: 1.300000 Total energy: -356.990658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.990658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.080080 (E_RNA) where: Base-Base interactions energy: -246.790 where: short stacking energy: -104.977 Base-Backbone interact. energy: -0.784 local terms energy: -109.506483 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -290.603079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.603079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.544222 (E_RNA) where: Base-Base interactions energy: -195.375 where: short stacking energy: -82.625 Base-Backbone interact. energy: 0.086 local terms energy: -96.254708 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -28.012 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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -394.752051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.752051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.022002 (E_RNA) where: Base-Base interactions energy: -263.704 where: short stacking energy: -123.993 Base-Backbone interact. energy: -0.391 local terms energy: -130.926676 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -375.429920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.429920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.796217 (E_RNA) where: Base-Base interactions energy: -250.847 where: short stacking energy: -114.817 Base-Backbone interact. energy: -0.004 local terms energy: -124.944969 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -40.515 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: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -369.266924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.266924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.509822 (E_RNA) where: Base-Base interactions energy: -256.952 where: short stacking energy: -114.366 Base-Backbone interact. energy: -0.005 local terms energy: -112.552489 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -33.480 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: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -368.292701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.292701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.596401 (E_RNA) where: Base-Base interactions energy: -256.907 where: short stacking energy: -114.377 Base-Backbone interact. energy: -0.012 local terms energy: -111.677313 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -33.114 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: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -354.995611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.995611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.079930 (E_RNA) where: Base-Base interactions energy: -241.199 where: short stacking energy: -104.384 Base-Backbone interact. energy: -0.013 local terms energy: -113.867344 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -32.871 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: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -357.481188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.481188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.852915 (E_RNA) where: Base-Base interactions energy: -240.717 where: short stacking energy: -112.789 Base-Backbone interact. energy: 1.244 local terms energy: -118.379756 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -334.225840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.225840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.222502 (E_RNA) where: Base-Base interactions energy: -233.076 where: short stacking energy: -100.357 Base-Backbone interact. energy: -0.108 local terms energy: -102.038424 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -28.167 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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -334.670463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.670463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.748062 (E_RNA) where: Base-Base interactions energy: -232.083 where: short stacking energy: -97.927 Base-Backbone interact. energy: -0.083 local terms energy: -102.581883 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -337.309359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.309359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.245856 (E_RNA) where: Base-Base interactions energy: -239.250 where: short stacking energy: -107.445 Base-Backbone interact. energy: -0.012 local terms energy: -98.983763 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -4.280 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -311.916394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.916394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.991626 (E_RNA) where: Base-Base interactions energy: -219.333 where: short stacking energy: -95.844 Base-Backbone interact. energy: -0.012 local terms energy: -92.646318 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -23.452 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: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -391.138426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.138426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.335940 (E_RNA) where: Base-Base interactions energy: -262.625 where: short stacking energy: -117.834 Base-Backbone interact. energy: -0.268 local terms energy: -128.442648 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -384.928174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.928174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.029339 (E_RNA) where: Base-Base interactions energy: -263.042 where: short stacking energy: -117.470 Base-Backbone interact. energy: -0.001 local terms energy: -121.986672 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -366.769759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.769759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.921708 (E_RNA) where: Base-Base interactions energy: -244.371 where: short stacking energy: -107.405 Base-Backbone interact. energy: -0.110 local terms energy: -122.441102 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -33.687 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: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -374.288420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.288420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.400846 (E_RNA) where: Base-Base interactions energy: -258.514 where: short stacking energy: -115.384 Base-Backbone interact. energy: -0.091 local terms energy: -115.795646 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -34.630 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: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -367.901267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.901267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.127873 (E_RNA) where: Base-Base interactions energy: -253.779 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.636 local terms energy: -113.712365 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -33.964 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: 327 Temperature: 1.150000 Total energy: -352.002190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.002190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.474473 (E_RNA) where: Base-Base interactions energy: -236.753 where: short stacking energy: -102.092 Base-Backbone interact. energy: -0.488 local terms energy: -115.233610 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -346.684915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.684915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.427615 (E_RNA) where: Base-Base interactions energy: -245.286 where: short stacking energy: -113.066 Base-Backbone interact. energy: -0.988 local terms energy: -101.153342 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -34.133 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: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -354.931025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.931025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.372783 (E_RNA) where: Base-Base interactions energy: -235.967 where: short stacking energy: -110.522 Base-Backbone interact. energy: -0.007 local terms energy: -119.398815 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -335.727101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.727101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.909186 (E_RNA) where: Base-Base interactions energy: -235.419 where: short stacking energy: -101.284 Base-Backbone interact. energy: -0.296 local terms energy: -100.194392 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -31.074 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: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -308.169269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.169269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.961050 (E_RNA) where: Base-Base interactions energy: -220.457 where: short stacking energy: -95.164 Base-Backbone interact. energy: -0.538 local terms energy: -87.966249 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -27.736 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -389.882966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.882966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.928984 (E_RNA) where: Base-Base interactions energy: -263.224 where: short stacking energy: -120.750 Base-Backbone interact. energy: -0.596 local terms energy: -126.108967 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -379.280326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.280326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.463326 (E_RNA) where: Base-Base interactions energy: -263.249 where: short stacking energy: -108.729 Base-Backbone interact. energy: -0.049 local terms energy: -116.165095 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -34.039 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: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -374.165307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.165307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.268153 (E_RNA) where: Base-Base interactions energy: -257.887 where: short stacking energy: -111.064 Base-Backbone interact. energy: -0.002 local terms energy: -116.379620 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -373.259680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.259680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.649760 (E_RNA) where: Base-Base interactions energy: -255.304 where: short stacking energy: -115.415 Base-Backbone interact. energy: -0.289 local terms energy: -118.056897 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -36.982 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: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -368.347803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.347803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.523401 (E_RNA) where: Base-Base interactions energy: -251.039 where: short stacking energy: -110.795 Base-Backbone interact. energy: -0.008 local terms energy: -117.476119 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -33.384 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: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -350.420755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.420755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.645561 (E_RNA) where: Base-Base interactions energy: -242.557 where: short stacking energy: -105.687 Base-Backbone interact. energy: -0.248 local terms energy: -107.841529 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -336.609894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.609894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.069258 (E_RNA) where: Base-Base interactions energy: -240.347 where: short stacking energy: -99.950 Base-Backbone interact. energy: -1.052 local terms energy: -95.670581 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -333.768366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.768366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.985699 (E_RNA) where: Base-Base interactions energy: -224.877 where: short stacking energy: -99.222 Base-Backbone interact. energy: -0.295 local terms energy: -108.813551 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -32.662 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: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -341.112808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.112808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.257316 (E_RNA) where: Base-Base interactions energy: -233.572 where: short stacking energy: -102.675 Base-Backbone interact. energy: 0.083 local terms energy: -107.768349 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -33.878 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: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -304.613337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.613337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.737802 (E_RNA) where: Base-Base interactions energy: -214.389 where: short stacking energy: -85.695 Base-Backbone interact. energy: 3.040 local terms energy: -93.388720 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -23.770 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -392.146262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.146262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.237173 (E_RNA) where: Base-Base interactions energy: -263.392 where: short stacking energy: -114.306 Base-Backbone interact. energy: -0.814 local terms energy: -128.031329 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -34.998 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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -393.277845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.277845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.455179 (E_RNA) where: Base-Base interactions energy: -265.960 where: short stacking energy: -119.601 Base-Backbone interact. energy: -0.282 local terms energy: -127.212815 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -379.650743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.650743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.782765 (E_RNA) where: Base-Base interactions energy: -260.169 where: short stacking energy: -119.582 Base-Backbone interact. energy: -0.439 local terms energy: -119.174641 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -31.411 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: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -369.387329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.387329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.589308 (E_RNA) where: Base-Base interactions energy: -250.625 where: short stacking energy: -106.533 Base-Backbone interact. energy: -0.002 local terms energy: -118.962266 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -363.742231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.742231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.793969 (E_RNA) where: Base-Base interactions energy: -243.698 where: short stacking energy: -106.945 Base-Backbone interact. energy: -0.013 local terms energy: -120.082425 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -346.170003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.170003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.440606 (E_RNA) where: Base-Base interactions energy: -235.472 where: short stacking energy: -105.302 Base-Backbone interact. energy: 0.260 local terms energy: -111.228551 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -32.504 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: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -339.177939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.177939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.617072 (E_RNA) where: Base-Base interactions energy: -226.949 where: short stacking energy: -100.605 Base-Backbone interact. energy: 0.016 local terms energy: -112.684541 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -28.871 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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -329.707770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.707770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.780514 (E_RNA) where: Base-Base interactions energy: -222.204 where: short stacking energy: -96.369 Base-Backbone interact. energy: -0.044 local terms energy: -107.532695 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -30.961 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: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -328.791456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.791456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.477756 (E_RNA) where: Base-Base interactions energy: -224.219 where: short stacking energy: -101.791 Base-Backbone interact. energy: -0.243 local terms energy: -105.014941 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -323.049982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.049982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.267888 (E_RNA) where: Base-Base interactions energy: -220.329 where: short stacking energy: -97.001 Base-Backbone interact. energy: -0.199 local terms energy: -102.739922 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -392.141928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.141928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.211846 (E_RNA) where: Base-Base interactions energy: -264.271 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.109 local terms energy: -127.832176 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -381.744105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.744105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.777492 (E_RNA) where: Base-Base interactions energy: -267.323 where: short stacking energy: -113.510 Base-Backbone interact. energy: 0.870 local terms energy: -115.324867 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -34.049 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: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -382.870801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.870801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.266075 (E_RNA) where: Base-Base interactions energy: -265.597 where: short stacking energy: -119.456 Base-Backbone interact. energy: 0.776 local terms energy: -118.444648 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -371.610786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.610786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.745891 (E_RNA) where: Base-Base interactions energy: -255.217 where: short stacking energy: -116.481 Base-Backbone interact. energy: -0.701 local terms energy: -115.828126 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -350.584274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.584274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.908728 (E_RNA) where: Base-Base interactions energy: -238.834 where: short stacking energy: -97.024 Base-Backbone interact. energy: -0.619 local terms energy: -111.455549 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -32.963 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: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -355.028018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.028018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.133074 (E_RNA) where: Base-Base interactions energy: -232.720 where: short stacking energy: -97.377 Base-Backbone interact. energy: -0.126 local terms energy: -122.287096 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -338.178383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.178383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.492348 (E_RNA) where: Base-Base interactions energy: -232.161 where: short stacking energy: -101.156 Base-Backbone interact. energy: -0.119 local terms energy: -106.212053 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -28.369 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: 330 Temperature: 1.250000 Total energy: -338.932895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.932895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.002805 (E_RNA) where: Base-Base interactions energy: -236.912 where: short stacking energy: -109.781 Base-Backbone interact. energy: -0.003 local terms energy: -102.088381 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -31.917 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: 330 Temperature: 1.300000 Total energy: -327.332653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.332653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.452302 (E_RNA) where: Base-Base interactions energy: -222.934 where: short stacking energy: -91.237 Base-Backbone interact. energy: -0.261 local terms energy: -104.256843 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -319.034120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.034120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.360654 (E_RNA) where: Base-Base interactions energy: -223.168 where: short stacking energy: -99.748 Base-Backbone interact. energy: -0.008 local terms energy: -96.185034 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -392.395546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.395546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.453510 (E_RNA) where: Base-Base interactions energy: -262.907 where: short stacking energy: -118.323 Base-Backbone interact. energy: -0.059 local terms energy: -129.487005 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -388.899424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.899424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.981765 (E_RNA) where: Base-Base interactions energy: -267.339 where: short stacking energy: -123.439 Base-Backbone interact. energy: -0.282 local terms energy: -121.360504 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -375.870704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.870704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.984598 (E_RNA) where: Base-Base interactions energy: -263.213 where: short stacking energy: -118.338 Base-Backbone interact. energy: -0.723 local terms energy: -112.049112 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -377.783643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.783643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.889463 (E_RNA) where: Base-Base interactions energy: -254.965 where: short stacking energy: -115.933 Base-Backbone interact. energy: -0.793 local terms energy: -122.131464 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -367.691985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.691985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.841847 (E_RNA) where: Base-Base interactions energy: -250.689 where: short stacking energy: -109.796 Base-Backbone interact. energy: -0.757 local terms energy: -116.395604 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -350.606295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.606295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.186054 (E_RNA) where: Base-Base interactions energy: -240.572 where: short stacking energy: -108.848 Base-Backbone interact. energy: -0.014 local terms energy: -110.599981 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -34.363 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: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -354.980999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.980999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.249153 (E_RNA) where: Base-Base interactions energy: -238.553 where: short stacking energy: -107.907 Base-Backbone interact. energy: -0.631 local terms energy: -116.064995 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -37.008 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -338.962586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.962586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.203707 (E_RNA) where: Base-Base interactions energy: -232.302 where: short stacking energy: -98.710 Base-Backbone interact. energy: 0.231 local terms energy: -107.132586 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -339.546450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.546450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.644497 (E_RNA) where: Base-Base interactions energy: -222.114 where: short stacking energy: -91.017 Base-Backbone interact. energy: 0.066 local terms energy: -117.597168 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -315.258147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.258147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.447306 (E_RNA) where: Base-Base interactions energy: -209.969 where: short stacking energy: -79.924 Base-Backbone interact. energy: -0.380 local terms energy: -105.098774 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -389.550836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.550836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.650907 (E_RNA) where: Base-Base interactions energy: -271.180 where: short stacking energy: -125.384 Base-Backbone interact. energy: -0.004 local terms energy: -118.467065 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -35.071 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: 332 Temperature: 0.950000 Total energy: -384.008817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.008817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.181015 (E_RNA) where: Base-Base interactions energy: -262.131 where: short stacking energy: -116.923 Base-Backbone interact. energy: -1.646 local terms energy: -120.404267 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -36.342 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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -390.224887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.224887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.272439 (E_RNA) where: Base-Base interactions energy: -262.747 where: short stacking energy: -123.424 Base-Backbone interact. energy: -0.004 local terms energy: -127.521325 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -377.223797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.223797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.474990 (E_RNA) where: Base-Base interactions energy: -257.995 where: short stacking energy: -116.498 Base-Backbone interact. energy: -0.010 local terms energy: -119.470372 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -36.690 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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -368.897339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.897339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.234285 (E_RNA) where: Base-Base interactions energy: -247.250 where: short stacking energy: -117.520 Base-Backbone interact. energy: -0.010 local terms energy: -121.974946 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -36.529 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: 332 Temperature: 1.150000 Total energy: -349.054090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.054090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.415210 (E_RNA) where: Base-Base interactions energy: -237.596 where: short stacking energy: -100.031 Base-Backbone interact. energy: -0.802 local terms energy: -111.017697 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -32.293 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: 332 Temperature: 1.200000 Total energy: -347.213643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.213643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.646421 (E_RNA) where: Base-Base interactions energy: -239.255 where: short stacking energy: -99.364 Base-Backbone interact. energy: -0.036 local terms energy: -108.355354 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -334.741630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.741630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.914324 (E_RNA) where: Base-Base interactions energy: -228.138 where: short stacking energy: -99.209 Base-Backbone interact. energy: -0.188 local terms energy: -106.587578 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -26.358 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: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -331.003914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.003914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.255987 (E_RNA) where: Base-Base interactions energy: -227.522 where: short stacking energy: -98.811 Base-Backbone interact. energy: -0.583 local terms energy: -103.151101 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -320.548076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.548076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.115087 (E_RNA) where: Base-Base interactions energy: -220.481 where: short stacking energy: -96.414 Base-Backbone interact. energy: -0.052 local terms energy: -100.581323 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -28.575 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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -387.983230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.983230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.263473 (E_RNA) where: Base-Base interactions energy: -260.092 where: short stacking energy: -121.052 Base-Backbone interact. energy: -0.002 local terms energy: -128.169641 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -36.935 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: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -388.957567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.957567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.123158 (E_RNA) where: Base-Base interactions energy: -261.925 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.287 local terms energy: -126.910847 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -39.029 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: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -379.320710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.320710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.404853 (E_RNA) where: Base-Base interactions energy: -261.818 where: short stacking energy: -118.602 Base-Backbone interact. energy: -0.003 local terms energy: -117.584303 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -370.063656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.063656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.669211 (E_RNA) where: Base-Base interactions energy: -263.709 where: short stacking energy: -121.486 Base-Backbone interact. energy: -0.012 local terms energy: -106.948900 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -34.243 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: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -362.028301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.028301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.157114 (E_RNA) where: Base-Base interactions energy: -246.698 where: short stacking energy: -112.078 Base-Backbone interact. energy: -0.002 local terms energy: -115.457039 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -35.217 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: 333 Temperature: 1.150000 Total energy: -352.455645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.455645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.547924 (E_RNA) where: Base-Base interactions energy: -235.146 where: short stacking energy: -98.314 Base-Backbone interact. energy: -0.696 local terms energy: -116.706044 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -32.252 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: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -347.860497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.860497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.985215 (E_RNA) where: Base-Base interactions energy: -235.343 where: short stacking energy: -99.726 Base-Backbone interact. energy: -0.011 local terms energy: -112.631233 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -339.503768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.503768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.969037 (E_RNA) where: Base-Base interactions energy: -227.902 where: short stacking energy: -100.997 Base-Backbone interact. energy: -0.093 local terms energy: -111.974343 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -30.234 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -328.352469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.352469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.481170 (E_RNA) where: Base-Base interactions energy: -224.087 where: short stacking energy: -93.009 Base-Backbone interact. energy: -0.002 local terms energy: -104.392791 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -334.259722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.259722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.438819 (E_RNA) where: Base-Base interactions energy: -232.490 where: short stacking energy: -108.211 Base-Backbone interact. energy: -0.028 local terms energy: -101.919981 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -32.522 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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -382.184322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.184322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.219795 (E_RNA) where: Base-Base interactions energy: -257.232 where: short stacking energy: -112.682 Base-Backbone interact. energy: -0.009 local terms energy: -124.979203 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -382.947629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.947629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.214405 (E_RNA) where: Base-Base interactions energy: -257.079 where: short stacking energy: -114.820 Base-Backbone interact. energy: -0.001 local terms energy: -126.134501 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -375.144526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.144526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.541771 (E_RNA) where: Base-Base interactions energy: -249.315 where: short stacking energy: -119.230 Base-Backbone interact. energy: -0.003 local terms energy: -126.223806 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -369.544261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.544261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.972399 (E_RNA) where: Base-Base interactions energy: -248.867 where: short stacking energy: -111.788 Base-Backbone interact. energy: 0.543 local terms energy: -121.647798 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -32.203 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: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -360.452149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.452149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.560614 (E_RNA) where: Base-Base interactions energy: -250.423 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.044 local terms energy: -110.093534 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -363.994479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.994479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.255688 (E_RNA) where: Base-Base interactions energy: -250.367 where: short stacking energy: -113.966 Base-Backbone interact. energy: 0.412 local terms energy: -114.300608 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -33.596 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: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -351.237822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.237822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.349842 (E_RNA) where: Base-Base interactions energy: -244.840 where: short stacking energy: -105.766 Base-Backbone interact. energy: -0.356 local terms energy: -106.154145 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -32.341 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: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -342.780428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.780428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.149052 (E_RNA) where: Base-Base interactions energy: -237.034 where: short stacking energy: -106.431 Base-Backbone interact. energy: -0.082 local terms energy: -106.032883 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -343.285888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.285888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.601095 (E_RNA) where: Base-Base interactions energy: -238.049 where: short stacking energy: -102.145 Base-Backbone interact. energy: -0.009 local terms energy: -105.543247 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -34.932 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: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -321.855910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.855910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.213283 (E_RNA) where: Base-Base interactions energy: -223.814 where: short stacking energy: -95.131 Base-Backbone interact. energy: 1.549 local terms energy: -99.948732 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -392.566860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.566860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.604729 (E_RNA) where: Base-Base interactions energy: -270.942 where: short stacking energy: -120.928 Base-Backbone interact. energy: -0.102 local terms energy: -121.560635 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -388.080948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.080948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.184497 (E_RNA) where: Base-Base interactions energy: -275.856 where: short stacking energy: -123.587 Base-Backbone interact. energy: -0.006 local terms energy: -112.322311 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -379.014908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.014908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.245881 (E_RNA) where: Base-Base interactions energy: -264.605 where: short stacking energy: -108.048 Base-Backbone interact. energy: -0.165 local terms energy: -114.475331 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -361.774536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.774536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.811324 (E_RNA) where: Base-Base interactions energy: -238.405 where: short stacking energy: -99.817 Base-Backbone interact. energy: -0.216 local terms energy: -123.190653 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -365.133970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.133970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.374088 (E_RNA) where: Base-Base interactions energy: -253.888 where: short stacking energy: -113.909 Base-Backbone interact. energy: -0.470 local terms energy: -111.015535 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -356.685875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.685875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.970247 (E_RNA) where: Base-Base interactions energy: -248.577 where: short stacking energy: -109.924 Base-Backbone interact. energy: 3.321 local terms energy: -111.713904 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -32.046 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: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -352.133733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.133733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.261426 (E_RNA) where: Base-Base interactions energy: -245.252 where: short stacking energy: -104.775 Base-Backbone interact. energy: -0.019 local terms energy: -106.990513 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -29.169 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: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -332.416031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.416031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.926559 (E_RNA) where: Base-Base interactions energy: -224.959 where: short stacking energy: -103.528 Base-Backbone interact. energy: -0.189 local terms energy: -107.778986 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -339.050123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.050123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.116903 (E_RNA) where: Base-Base interactions energy: -225.780 where: short stacking energy: -93.206 Base-Backbone interact. energy: -0.124 local terms energy: -113.213713 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -330.778442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.778442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.581455 (E_RNA) where: Base-Base interactions energy: -225.344 where: short stacking energy: -97.488 Base-Backbone interact. energy: -0.007 local terms energy: -106.230895 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -383.586959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.586959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.746597 (E_RNA) where: Base-Base interactions energy: -262.894 where: short stacking energy: -119.759 Base-Backbone interact. energy: -0.050 local terms energy: -120.802225 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -381.311318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.311318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.312767 (E_RNA) where: Base-Base interactions energy: -259.740 where: short stacking energy: -114.193 Base-Backbone interact. energy: -0.337 local terms energy: -121.235626 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -377.106148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.106148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.363173 (E_RNA) where: Base-Base interactions energy: -259.500 where: short stacking energy: -115.275 Base-Backbone interact. energy: -0.120 local terms energy: -117.742993 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -356.510373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.510373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.626113 (E_RNA) where: Base-Base interactions energy: -248.965 where: short stacking energy: -106.272 Base-Backbone interact. energy: -0.006 local terms energy: -107.655519 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -33.368 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: 336 Temperature: 1.100000 Total energy: -357.620565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.620565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.834018 (E_RNA) where: Base-Base interactions energy: -240.635 where: short stacking energy: -101.334 Base-Backbone interact. energy: -0.006 local terms energy: -117.192300 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -360.016015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.016015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.321776 (E_RNA) where: Base-Base interactions energy: -249.904 where: short stacking energy: -111.193 Base-Backbone interact. energy: -0.893 local terms energy: -109.525309 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -344.556750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.556750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.636161 (E_RNA) where: Base-Base interactions energy: -234.289 where: short stacking energy: -97.877 Base-Backbone interact. energy: -0.528 local terms energy: -109.818340 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -332.983136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.983136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.250332 (E_RNA) where: Base-Base interactions energy: -227.356 where: short stacking energy: -105.097 Base-Backbone interact. energy: -0.869 local terms energy: -105.025544 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -337.389714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.389714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.483287 (E_RNA) where: Base-Base interactions energy: -226.430 where: short stacking energy: -96.293 Base-Backbone interact. energy: -0.108 local terms energy: -110.945067 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -308.289569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.289569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.758133 (E_RNA) where: Base-Base interactions energy: -210.619 where: short stacking energy: -88.833 Base-Backbone interact. energy: -0.243 local terms energy: -103.895269 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -393.515367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.515367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.554863 (E_RNA) where: Base-Base interactions energy: -270.380 where: short stacking energy: -123.731 Base-Backbone interact. energy: -0.673 local terms energy: -122.501528 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -36.595 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: 337 Temperature: 0.950000 Total energy: -378.942292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.942292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.134402 (E_RNA) where: Base-Base interactions energy: -256.470 where: short stacking energy: -112.607 Base-Backbone interact. energy: -0.172 local terms energy: -122.492555 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -36.308 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: 337 Temperature: 1.000000 Total energy: -385.295899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.295899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.553831 (E_RNA) where: Base-Base interactions energy: -265.781 where: short stacking energy: -123.728 Base-Backbone interact. energy: -0.298 local terms energy: -119.474497 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -36.508 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -375.589785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.589785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.915705 (E_RNA) where: Base-Base interactions energy: -257.993 where: short stacking energy: -114.931 Base-Backbone interact. energy: -0.627 local terms energy: -117.295596 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -357.324262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.324262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.507284 (E_RNA) where: Base-Base interactions energy: -250.130 where: short stacking energy: -106.557 Base-Backbone interact. energy: -0.001 local terms energy: -107.376115 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -359.193994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.193994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.305457 (E_RNA) where: Base-Base interactions energy: -244.788 where: short stacking energy: -110.840 Base-Backbone interact. energy: -0.551 local terms energy: -113.966464 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -33.670 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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -341.790107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.790107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.255396 (E_RNA) where: Base-Base interactions energy: -236.790 where: short stacking energy: -108.708 Base-Backbone interact. energy: -0.330 local terms energy: -105.135824 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -336.095752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.095752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.513173 (E_RNA) where: Base-Base interactions energy: -233.081 where: short stacking energy: -96.679 Base-Backbone interact. energy: -0.221 local terms energy: -103.210682 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -28.351 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: 337 Temperature: 1.300000 Total energy: -324.053958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.053958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.653839 (E_RNA) where: Base-Base interactions energy: -216.372 where: short stacking energy: -96.143 Base-Backbone interact. energy: -0.192 local terms energy: -108.089337 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -333.495199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.495199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.856155 (E_RNA) where: Base-Base interactions energy: -238.588 where: short stacking energy: -112.234 Base-Backbone interact. energy: 0.067 local terms energy: -95.335432 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -34.572 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: 338 Temperature: 0.900000 Total energy: -392.196391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.196391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.391641 (E_RNA) where: Base-Base interactions energy: -263.338 where: short stacking energy: -121.818 Base-Backbone interact. energy: -0.012 local terms energy: -129.042428 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -385.682200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.682200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.858922 (E_RNA) where: Base-Base interactions energy: -259.830 where: short stacking energy: -118.463 Base-Backbone interact. energy: -0.001 local terms energy: -126.028120 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -387.768645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.768645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.028136 (E_RNA) where: Base-Base interactions energy: -259.347 where: short stacking energy: -119.285 Base-Backbone interact. energy: -0.666 local terms energy: -128.015299 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -372.207704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.207704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.242784 (E_RNA) where: Base-Base interactions energy: -251.000 where: short stacking energy: -117.339 Base-Backbone interact. energy: -0.067 local terms energy: -121.175944 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -367.852278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.852278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.288401 (E_RNA) where: Base-Base interactions energy: -245.982 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.309 local terms energy: -121.997597 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -351.876841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.876841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.925339 (E_RNA) where: Base-Base interactions energy: -240.150 where: short stacking energy: -105.305 Base-Backbone interact. energy: -0.216 local terms energy: -111.559194 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -32.159 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: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -348.173104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.173104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.931378 (E_RNA) where: Base-Base interactions energy: -235.222 where: short stacking energy: -102.983 Base-Backbone interact. energy: -0.717 local terms energy: -112.991965 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -341.064995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.064995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.402075 (E_RNA) where: Base-Base interactions energy: -231.966 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.173 local terms energy: -109.263387 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -32.496 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: 338 Temperature: 1.300000 Total energy: -328.841013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.841013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.977572 (E_RNA) where: Base-Base interactions energy: -226.829 where: short stacking energy: -98.949 Base-Backbone interact. energy: -0.430 local terms energy: -101.718346 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -332.605852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.605852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.995277 (E_RNA) where: Base-Base interactions energy: -236.466 where: short stacking energy: -99.566 Base-Backbone interact. energy: 0.599 local terms energy: -97.127665 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -30.850 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: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -395.754707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.754707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.994424 (E_RNA) where: Base-Base interactions energy: -268.346 where: short stacking energy: -122.645 Base-Backbone interact. energy: -0.018 local terms energy: -127.630203 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -387.364338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.364338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.443552 (E_RNA) where: Base-Base interactions energy: -265.650 where: short stacking energy: -115.799 Base-Backbone interact. energy: -0.013 local terms energy: -121.780323 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -364.027969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.027969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.457489 (E_RNA) where: Base-Base interactions energy: -244.246 where: short stacking energy: -108.321 Base-Backbone interact. energy: -0.559 local terms energy: -119.652229 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -33.514 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: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -374.627176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.627176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.749201 (E_RNA) where: Base-Base interactions energy: -247.402 where: short stacking energy: -118.165 Base-Backbone interact. energy: -0.609 local terms energy: -126.738571 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -359.256520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.256520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.585032 (E_RNA) where: Base-Base interactions energy: -246.970 where: short stacking energy: -108.502 Base-Backbone interact. energy: -0.064 local terms energy: -112.551150 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -29.665 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: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -352.222009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.222009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.401282 (E_RNA) where: Base-Base interactions energy: -244.352 where: short stacking energy: -104.276 Base-Backbone interact. energy: -0.950 local terms energy: -107.098801 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -32.053 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: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -346.899148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.899148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.261286 (E_RNA) where: Base-Base interactions energy: -241.065 where: short stacking energy: -108.058 Base-Backbone interact. energy: -0.280 local terms energy: -105.915927 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -349.140712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.140712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.427555 (E_RNA) where: Base-Base interactions energy: -233.503 where: short stacking energy: -101.435 Base-Backbone interact. energy: -0.649 local terms energy: -115.276259 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -332.757510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.757510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.954571 (E_RNA) where: Base-Base interactions energy: -225.494 where: short stacking energy: -96.383 Base-Backbone interact. energy: 0.356 local terms energy: -107.815854 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -29.957 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: 339 Temperature: 1.350000 Total energy: -319.921283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.921283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.363008 (E_RNA) where: Base-Base interactions energy: -220.737 where: short stacking energy: -88.139 Base-Backbone interact. energy: -0.200 local terms energy: -99.425468 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -27.741 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: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -402.337372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.337372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.628341 (E_RNA) where: Base-Base interactions energy: -275.236 where: short stacking energy: -128.755 Base-Backbone interact. energy: 0.102 local terms energy: -127.494782 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -379.597217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.597217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.639818 (E_RNA) where: Base-Base interactions energy: -250.757 where: short stacking energy: -109.783 Base-Backbone interact. energy: -0.021 local terms energy: -128.862684 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -386.662324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.662324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.894871 (E_RNA) where: Base-Base interactions energy: -257.975 where: short stacking energy: -127.410 Base-Backbone interact. energy: -0.578 local terms energy: -128.342060 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -34.348 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: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -363.100563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.100563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.666490 (E_RNA) where: Base-Base interactions energy: -244.182 where: short stacking energy: -103.984 Base-Backbone interact. energy: -0.355 local terms energy: -119.130073 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -33.588 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: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -374.478659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.478659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.527499 (E_RNA) where: Base-Base interactions energy: -247.508 where: short stacking energy: -110.796 Base-Backbone interact. energy: -1.078 local terms energy: -125.942119 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -360.652622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.652622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.670790 (E_RNA) where: Base-Base interactions energy: -246.167 where: short stacking energy: -106.185 Base-Backbone interact. energy: -0.078 local terms energy: -114.426480 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -353.895467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.895467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.986295 (E_RNA) where: Base-Base interactions energy: -237.294 where: short stacking energy: -112.655 Base-Backbone interact. energy: 0.385 local terms energy: -117.077919 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -32.717 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: 340 Temperature: 1.250000 Total energy: -344.694812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.694812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.311707 (E_RNA) where: Base-Base interactions energy: -236.885 where: short stacking energy: -98.120 Base-Backbone interact. energy: -0.005 local terms energy: -108.421336 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -31.666 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: 340 Temperature: 1.300000 Total energy: -340.500944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.500944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.545770 (E_RNA) where: Base-Base interactions energy: -235.149 where: short stacking energy: -100.761 Base-Backbone interact. energy: -0.006 local terms energy: -105.390764 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -325.335541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.335541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.965019 (E_RNA) where: Base-Base interactions energy: -230.884 where: short stacking energy: -105.669 Base-Backbone interact. energy: -0.005 local terms energy: -95.076082 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -395.507517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.507517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.678381 (E_RNA) where: Base-Base interactions energy: -265.943 where: short stacking energy: -123.475 Base-Backbone interact. energy: -0.650 local terms energy: -129.085593 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -383.970455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.970455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.977521 (E_RNA) where: Base-Base interactions energy: -266.612 where: short stacking energy: -121.260 Base-Backbone interact. energy: -0.001 local terms energy: -117.363834 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -370.259688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.259688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.508462 (E_RNA) where: Base-Base interactions energy: -247.069 where: short stacking energy: -116.248 Base-Backbone interact. energy: -0.804 local terms energy: -122.635623 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -372.900430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.900430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.938825 (E_RNA) where: Base-Base interactions energy: -249.464 where: short stacking energy: -109.381 Base-Backbone interact. energy: -0.199 local terms energy: -123.276010 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -363.717437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.717437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.815827 (E_RNA) where: Base-Base interactions energy: -248.445 where: short stacking energy: -111.183 Base-Backbone interact. energy: -0.259 local terms energy: -115.111321 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -358.935341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.935341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.245651 (E_RNA) where: Base-Base interactions energy: -244.895 where: short stacking energy: -109.177 Base-Backbone interact. energy: -0.123 local terms energy: -114.227228 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -349.968780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.968780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.421626 (E_RNA) where: Base-Base interactions energy: -249.520 where: short stacking energy: -114.310 Base-Backbone interact. energy: -0.009 local terms energy: -100.891727 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -35.649 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: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -334.103277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.103277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.484190 (E_RNA) where: Base-Base interactions energy: -232.516 where: short stacking energy: -102.167 Base-Backbone interact. energy: 1.777 local terms energy: -103.745493 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -27.549 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: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -320.847164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.847164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.143515 (E_RNA) where: Base-Base interactions energy: -214.479 where: short stacking energy: -88.834 Base-Backbone interact. energy: -0.057 local terms energy: -107.607353 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -307.009453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.009453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.553609 (E_RNA) where: Base-Base interactions energy: -209.489 where: short stacking energy: -92.612 Base-Backbone interact. energy: -0.077 local terms energy: -97.987447 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -26.347 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: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -395.838485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.838485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.870782 (E_RNA) where: Base-Base interactions energy: -265.256 where: short stacking energy: -121.752 Base-Backbone interact. energy: -0.000 local terms energy: -130.614985 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -380.893508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.893508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.065421 (E_RNA) where: Base-Base interactions energy: -259.419 where: short stacking energy: -117.910 Base-Backbone interact. energy: -0.553 local terms energy: -121.093484 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -32.239 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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -376.144605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.144605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.198985 (E_RNA) where: Base-Base interactions energy: -252.482 where: short stacking energy: -114.274 Base-Backbone interact. energy: -0.007 local terms energy: -123.710391 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -363.571886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.571886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.703100 (E_RNA) where: Base-Base interactions energy: -257.737 where: short stacking energy: -111.196 Base-Backbone interact. energy: -0.010 local terms energy: -105.955638 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -32.400 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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -356.745222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.745222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.044987 (E_RNA) where: Base-Base interactions energy: -242.020 where: short stacking energy: -111.664 Base-Backbone interact. energy: 0.967 local terms energy: -115.991811 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -361.674220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.674220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.842693 (E_RNA) where: Base-Base interactions energy: -246.017 where: short stacking energy: -111.243 Base-Backbone interact. energy: -0.356 local terms energy: -115.469638 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -34.066 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: 342 Temperature: 1.200000 Total energy: -343.489285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.489285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.859504 (E_RNA) where: Base-Base interactions energy: -230.732 where: short stacking energy: -104.378 Base-Backbone interact. energy: -0.288 local terms energy: -112.840297 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -29.161 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: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -348.306838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.306838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.300245 (E_RNA) where: Base-Base interactions energy: -235.788 where: short stacking energy: -100.680 Base-Backbone interact. energy: -0.150 local terms energy: -113.361771 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -317.548710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.548710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.995777 (E_RNA) where: Base-Base interactions energy: -227.993 where: short stacking energy: -93.343 Base-Backbone interact. energy: -0.491 local terms energy: -89.512172 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -2.917 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -293.306981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.306981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.443263 (E_RNA) where: Base-Base interactions energy: -192.798 where: short stacking energy: -90.447 Base-Backbone interact. energy: -0.008 local terms energy: -101.638196 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -399.187888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.187888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.354920 (E_RNA) where: Base-Base interactions energy: -272.032 where: short stacking energy: -127.595 Base-Backbone interact. energy: -0.240 local terms energy: -127.082490 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -382.619865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.619865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.732234 (E_RNA) where: Base-Base interactions energy: -257.337 where: short stacking energy: -117.629 Base-Backbone interact. energy: -0.001 local terms energy: -125.394274 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -373.034959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.034959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.166874 (E_RNA) where: Base-Base interactions energy: -254.625 where: short stacking energy: -110.327 Base-Backbone interact. energy: -0.441 local terms energy: -118.100457 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -376.878380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.878380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.569851 (E_RNA) where: Base-Base interactions energy: -261.136 where: short stacking energy: -118.737 Base-Backbone interact. energy: -0.280 local terms energy: -116.153571 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -362.662842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.662842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.862057 (E_RNA) where: Base-Base interactions energy: -249.192 where: short stacking energy: -107.160 Base-Backbone interact. energy: -0.038 local terms energy: -113.631932 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -345.489818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.489818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.496822 (E_RNA) where: Base-Base interactions energy: -237.646 where: short stacking energy: -105.849 Base-Backbone interact. energy: -0.276 local terms energy: -107.574734 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -28.975 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: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -343.845565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.845565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.304731 (E_RNA) where: Base-Base interactions energy: -240.467 where: short stacking energy: -99.586 Base-Backbone interact. energy: 1.695 local terms energy: -105.532540 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -353.310233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.310233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.372585 (E_RNA) where: Base-Base interactions energy: -236.204 where: short stacking energy: -98.862 Base-Backbone interact. energy: -0.387 local terms energy: -116.781651 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -30.340 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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -316.498393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.498393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.749616 (E_RNA) where: Base-Base interactions energy: -231.739 where: short stacking energy: -94.199 Base-Backbone interact. energy: -0.209 local terms energy: -84.801647 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -24.958 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: 343 Temperature: 1.350000 Total energy: -322.927838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.927838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.853213 (E_RNA) where: Base-Base interactions energy: -222.518 where: short stacking energy: -91.652 Base-Backbone interact. energy: -0.155 local terms energy: -101.180258 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -401.909597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.909597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975503 (E_RNA) where: Base-Base interactions energy: -269.150 where: short stacking energy: -125.046 Base-Backbone interact. energy: -0.301 local terms energy: -132.523829 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -39.707 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: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -382.485523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.485523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.535957 (E_RNA) where: Base-Base interactions energy: -261.323 where: short stacking energy: -111.501 Base-Backbone interact. energy: -0.268 local terms energy: -120.945288 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -363.430357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.430357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.382236 (E_RNA) where: Base-Base interactions energy: -254.759 where: short stacking energy: -104.260 Base-Backbone interact. energy: 0.914 local terms energy: -110.536767 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -385.899323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.899323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.941724 (E_RNA) where: Base-Base interactions energy: -262.755 where: short stacking energy: -113.430 Base-Backbone interact. energy: -0.067 local terms energy: -123.120455 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -368.875503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.875503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.241959 (E_RNA) where: Base-Base interactions energy: -255.160 where: short stacking energy: -113.605 Base-Backbone interact. energy: -0.005 local terms energy: -114.076338 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -360.631791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.631791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.875254 (E_RNA) where: Base-Base interactions energy: -243.401 where: short stacking energy: -113.096 Base-Backbone interact. energy: -0.003 local terms energy: -117.471547 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -351.903790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.903790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.038188 (E_RNA) where: Base-Base interactions energy: -244.005 where: short stacking energy: -106.313 Base-Backbone interact. energy: -0.161 local terms energy: -107.872415 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -32.217 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: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -349.727865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.727865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.776555 (E_RNA) where: Base-Base interactions energy: -232.814 where: short stacking energy: -100.500 Base-Backbone interact. energy: -0.047 local terms energy: -116.916496 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -35.324 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: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -329.086059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.086059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.201476 (E_RNA) where: Base-Base interactions energy: -224.842 where: short stacking energy: -97.858 Base-Backbone interact. energy: -0.733 local terms energy: -103.626753 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -310.144843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.144843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.649143 (E_RNA) where: Base-Base interactions energy: -225.408 where: short stacking energy: -102.928 Base-Backbone interact. energy: -0.343 local terms energy: -84.898266 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -9.653 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -389.130944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.130944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.354684 (E_RNA) where: Base-Base interactions energy: -263.998 where: short stacking energy: -125.043 Base-Backbone interact. energy: -0.013 local terms energy: -125.343642 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -382.380338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.380338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.436503 (E_RNA) where: Base-Base interactions energy: -265.123 where: short stacking energy: -118.733 Base-Backbone interact. energy: -0.122 local terms energy: -117.191291 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -382.017562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.017562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.123342 (E_RNA) where: Base-Base interactions energy: -256.653 where: short stacking energy: -107.667 Base-Backbone interact. energy: -0.088 local terms energy: -125.382961 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -372.189454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.189454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.442381 (E_RNA) where: Base-Base interactions energy: -250.632 where: short stacking energy: -115.336 Base-Backbone interact. energy: -0.536 local terms energy: -121.274284 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -369.142968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.142968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.210362 (E_RNA) where: Base-Base interactions energy: -251.760 where: short stacking energy: -115.467 Base-Backbone interact. energy: -0.007 local terms energy: -117.443154 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -375.793588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.793588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.011884 (E_RNA) where: Base-Base interactions energy: -248.852 where: short stacking energy: -118.200 Base-Backbone interact. energy: -0.220 local terms energy: -126.939944 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -349.997762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.997762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.210144 (E_RNA) where: Base-Base interactions energy: -237.337 where: short stacking energy: -105.105 Base-Backbone interact. energy: -0.069 local terms energy: -112.803479 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -334.320383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.320383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.622542 (E_RNA) where: Base-Base interactions energy: -225.582 where: short stacking energy: -97.585 Base-Backbone interact. energy: -0.152 local terms energy: -108.889130 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -28.309 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: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -337.215473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.215473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.284739 (E_RNA) where: Base-Base interactions energy: -225.771 where: short stacking energy: -101.198 Base-Backbone interact. energy: -0.089 local terms energy: -111.425081 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -29.432 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: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -307.800698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.800698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.130981 (E_RNA) where: Base-Base interactions energy: -207.112 where: short stacking energy: -90.795 Base-Backbone interact. energy: -0.115 local terms energy: -100.904124 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -390.190454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.190454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.215809 (E_RNA) where: Base-Base interactions energy: -264.319 where: short stacking energy: -117.772 Base-Backbone interact. energy: -0.000 local terms energy: -125.896296 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -37.141 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: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -387.336197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.336197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.769612 (E_RNA) where: Base-Base interactions energy: -262.488 where: short stacking energy: -123.666 Base-Backbone interact. energy: -0.331 local terms energy: -124.950178 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -34.672 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: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -382.988831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.988831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.162598 (E_RNA) where: Base-Base interactions energy: -261.709 where: short stacking energy: -124.087 Base-Backbone interact. energy: -0.089 local terms energy: -121.364813 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -372.162837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.162837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.172400 (E_RNA) where: Base-Base interactions energy: -254.699 where: short stacking energy: -108.607 Base-Backbone interact. energy: -0.103 local terms energy: -117.370516 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -375.748574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.748574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.886728 (E_RNA) where: Base-Base interactions energy: -258.332 where: short stacking energy: -116.878 Base-Backbone interact. energy: -0.052 local terms energy: -117.502418 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -354.050527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.050527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.173764 (E_RNA) where: Base-Base interactions energy: -246.682 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.337 local terms energy: -107.154782 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -350.501800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.501800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.797087 (E_RNA) where: Base-Base interactions energy: -240.447 where: short stacking energy: -106.023 Base-Backbone interact. energy: -0.025 local terms energy: -110.324672 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -335.004478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.004478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.227371 (E_RNA) where: Base-Base interactions energy: -233.231 where: short stacking energy: -96.929 Base-Backbone interact. energy: -0.063 local terms energy: -101.933042 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -332.963328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.963328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.120836 (E_RNA) where: Base-Base interactions energy: -234.759 where: short stacking energy: -107.942 Base-Backbone interact. energy: -0.137 local terms energy: -98.225440 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -320.429703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.429703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.880931 (E_RNA) where: Base-Base interactions energy: -226.747 where: short stacking energy: -99.518 Base-Backbone interact. energy: 1.350 local terms energy: -95.483578 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -394.646242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.646242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.689668 (E_RNA) where: Base-Base interactions energy: -266.886 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.298 local terms energy: -127.505809 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -33.793 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: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -372.508731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.508731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.666775 (E_RNA) where: Base-Base interactions energy: -260.926 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.001 local terms energy: -111.739652 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -36.806 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: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -383.676389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.676389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.924371 (E_RNA) where: Base-Base interactions energy: -254.916 where: short stacking energy: -115.213 Base-Backbone interact. energy: 0.004 local terms energy: -129.012524 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -364.963472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.963472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.126962 (E_RNA) where: Base-Base interactions energy: -254.298 where: short stacking energy: -113.468 Base-Backbone interact. energy: -0.045 local terms energy: -110.783633 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -36.342 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: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -369.372056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.372056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.689655 (E_RNA) where: Base-Base interactions energy: -249.428 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.316 local terms energy: -119.945707 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -362.158346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.158346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.801605 (E_RNA) where: Base-Base interactions energy: -249.596 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.122 local terms energy: -113.083699 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -36.130 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: 347 Temperature: 1.200000 Total energy: -348.564495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.564495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.835870 (E_RNA) where: Base-Base interactions energy: -239.775 where: short stacking energy: -107.438 Base-Backbone interact. energy: 0.441 local terms energy: -109.501715 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -336.008994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.008994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.644136 (E_RNA) where: Base-Base interactions energy: -218.421 where: short stacking energy: -102.759 Base-Backbone interact. energy: -0.135 local terms energy: -118.088498 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -32.740 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: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -336.794662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.794662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.305964 (E_RNA) where: Base-Base interactions energy: -233.671 where: short stacking energy: -94.440 Base-Backbone interact. energy: 0.053 local terms energy: -103.688053 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -326.242466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.242466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.417918 (E_RNA) where: Base-Base interactions energy: -237.445 where: short stacking energy: -104.674 Base-Backbone interact. energy: -0.464 local terms energy: -88.509468 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -31.369 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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -394.059961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.059961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.464586 (E_RNA) where: Base-Base interactions energy: -272.530 where: short stacking energy: -123.076 Base-Backbone interact. energy: -0.001 local terms energy: -121.933805 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -32.824 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -389.187594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.187594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.302175 (E_RNA) where: Base-Base interactions energy: -264.214 where: short stacking energy: -121.118 Base-Backbone interact. energy: -0.032 local terms energy: -125.056163 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -375.746428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.746428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.943584 (E_RNA) where: Base-Base interactions energy: -255.659 where: short stacking energy: -115.570 Base-Backbone interact. energy: -0.036 local terms energy: -120.248442 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -382.756451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.756451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.920379 (E_RNA) where: Base-Base interactions energy: -256.750 where: short stacking energy: -113.505 Base-Backbone interact. energy: -0.347 local terms energy: -125.822783 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -361.279318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.279318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.767529 (E_RNA) where: Base-Base interactions energy: -251.901 where: short stacking energy: -110.077 Base-Backbone interact. energy: 1.824 local terms energy: -111.690628 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -30.867 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -359.203609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.203609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.377181 (E_RNA) where: Base-Base interactions energy: -245.515 where: short stacking energy: -110.360 Base-Backbone interact. energy: -0.330 local terms energy: -113.532160 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -34.636 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: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -344.303923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.303923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.581250 (E_RNA) where: Base-Base interactions energy: -239.914 where: short stacking energy: -107.250 Base-Backbone interact. energy: -0.004 local terms energy: -104.663805 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -36.214 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: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -338.271051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.271051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.570371 (E_RNA) where: Base-Base interactions energy: -220.860 where: short stacking energy: -88.266 Base-Backbone interact. energy: -0.450 local terms energy: -117.260522 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -28.282 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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -338.576921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.576921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.387198 (E_RNA) where: Base-Base interactions energy: -240.285 where: short stacking energy: -97.082 Base-Backbone interact. energy: -0.014 local terms energy: -99.088690 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -311.747908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.747908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.850742 (E_RNA) where: Base-Base interactions energy: -214.052 where: short stacking energy: -93.178 Base-Backbone interact. energy: -0.039 local terms energy: -97.758917 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -30.681 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: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -397.245022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.245022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.396382 (E_RNA) where: Base-Base interactions energy: -272.237 where: short stacking energy: -120.658 Base-Backbone interact. energy: -1.343 local terms energy: -123.815653 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -38.816 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -390.776421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.776421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.908582 (E_RNA) where: Base-Base interactions energy: -265.234 where: short stacking energy: -127.279 Base-Backbone interact. energy: -0.031 local terms energy: -125.643981 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -377.029252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.029252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.250233 (E_RNA) where: Base-Base interactions energy: -258.304 where: short stacking energy: -114.147 Base-Backbone interact. energy: 0.558 local terms energy: -119.504498 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -37.619 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: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -367.852464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.852464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.068932 (E_RNA) where: Base-Base interactions energy: -247.023 where: short stacking energy: -116.734 Base-Backbone interact. energy: -0.082 local terms energy: -120.963860 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -352.228153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.228153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.582945 (E_RNA) where: Base-Base interactions energy: -260.579 where: short stacking energy: -111.310 Base-Backbone interact. energy: -0.274 local terms energy: -91.729705 where: bonds (distance) C4'-P energy: -6.598 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -358.079342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.079342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.230086 (E_RNA) where: Base-Base interactions energy: -235.339 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.032 local terms energy: -122.859362 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -353.399978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.399978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.399978 (E_RNA) where: Base-Base interactions energy: -249.193 where: short stacking energy: -105.118 Base-Backbone interact. energy: -0.026 local terms energy: -104.181269 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -25.853 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: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -342.318468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.318468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.511817 (E_RNA) where: Base-Base interactions energy: -232.470 where: short stacking energy: -97.466 Base-Backbone interact. energy: -0.036 local terms energy: -110.005882 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -336.018018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.018018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.256401 (E_RNA) where: Base-Base interactions energy: -233.229 where: short stacking energy: -106.182 Base-Backbone interact. energy: -0.754 local terms energy: -102.273612 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -306.761156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.761156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.148485 (E_RNA) where: Base-Base interactions energy: -210.431 where: short stacking energy: -85.618 Base-Backbone interact. energy: -0.005 local terms energy: -96.712509 where: bonds (distance) C4'-P energy: -11.111 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -384.658516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.658516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.744139 (E_RNA) where: Base-Base interactions energy: -267.635 where: short stacking energy: -111.779 Base-Backbone interact. energy: -0.088 local terms energy: -117.020852 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -381.604616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.604616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.728664 (E_RNA) where: Base-Base interactions energy: -258.163 where: short stacking energy: -118.120 Base-Backbone interact. energy: -0.007 local terms energy: -123.558773 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -393.678599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.678599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.000904 (E_RNA) where: Base-Base interactions energy: -268.123 where: short stacking energy: -124.155 Base-Backbone interact. energy: -1.010 local terms energy: -124.868302 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -36.502 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: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -369.717955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.717955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.021233 (E_RNA) where: Base-Base interactions energy: -248.120 where: short stacking energy: -105.730 Base-Backbone interact. energy: -0.394 local terms energy: -121.508090 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -364.483098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.483098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.669325 (E_RNA) where: Base-Base interactions energy: -249.768 where: short stacking energy: -109.555 Base-Backbone interact. energy: -0.027 local terms energy: -114.874050 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -34.486 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: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -340.600348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.600348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.938823 (E_RNA) where: Base-Base interactions energy: -229.622 where: short stacking energy: -94.480 Base-Backbone interact. energy: -0.615 local terms energy: -110.701581 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -357.406652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.406652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.557239 (E_RNA) where: Base-Base interactions energy: -242.082 where: short stacking energy: -98.973 Base-Backbone interact. energy: -0.232 local terms energy: -115.243514 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -30.150 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: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -346.915321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.915321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.733206 (E_RNA) where: Base-Base interactions energy: -241.110 where: short stacking energy: -105.987 Base-Backbone interact. energy: -0.034 local terms energy: -106.589193 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -339.272378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.272378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.563502 (E_RNA) where: Base-Base interactions energy: -238.654 where: short stacking energy: -109.149 Base-Backbone interact. energy: -0.516 local terms energy: -100.393160 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -327.798038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.798038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.184275 (E_RNA) where: Base-Base interactions energy: -228.634 where: short stacking energy: -95.989 Base-Backbone interact. energy: -0.041 local terms energy: -99.509097 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -395.606560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.606560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.728856 (E_RNA) where: Base-Base interactions energy: -261.387 where: short stacking energy: -120.070 Base-Backbone interact. energy: -0.043 local terms energy: -134.299158 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -36.832 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -398.236610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.236610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.455592 (E_RNA) where: Base-Base interactions energy: -282.402 where: short stacking energy: -117.360 Base-Backbone interact. energy: -0.415 local terms energy: -115.638438 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -379.315706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.315706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.662098 (E_RNA) where: Base-Base interactions energy: -261.974 where: short stacking energy: -112.214 Base-Backbone interact. energy: -0.124 local terms energy: -117.564035 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -369.959826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.959826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.419916 (E_RNA) where: Base-Base interactions energy: -250.834 where: short stacking energy: -110.556 Base-Backbone interact. energy: -0.426 local terms energy: -119.160773 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -34.720 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: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -355.774509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.774509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.372718 (E_RNA) where: Base-Base interactions energy: -241.689 where: short stacking energy: -105.318 Base-Backbone interact. energy: -0.103 local terms energy: -114.581006 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -30.200 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: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -355.426084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.426084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.587487 (E_RNA) where: Base-Base interactions energy: -247.301 where: short stacking energy: -107.205 Base-Backbone interact. energy: -0.581 local terms energy: -107.705552 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -33.756 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -342.629682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.629682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.710004 (E_RNA) where: Base-Base interactions energy: -234.023 where: short stacking energy: -99.759 Base-Backbone interact. energy: -0.004 local terms energy: -108.683204 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -336.956878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.956878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.296375 (E_RNA) where: Base-Base interactions energy: -225.045 where: short stacking energy: -90.557 Base-Backbone interact. energy: -0.003 local terms energy: -112.248652 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -326.430500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.430500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.920849 (E_RNA) where: Base-Base interactions energy: -223.188 where: short stacking energy: -95.250 Base-Backbone interact. energy: -0.013 local terms energy: -103.719759 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -343.631804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.631804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.907564 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -106.587 Base-Backbone interact. energy: -0.316 local terms energy: -100.515960 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -32.421 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: 352 Temperature: 0.900000 Total energy: -400.820416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.820416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.892928 (E_RNA) where: Base-Base interactions energy: -271.815 where: short stacking energy: -107.839 Base-Backbone interact. energy: -0.433 local terms energy: -128.644285 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -33.745 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: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -384.155810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.155810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.317632 (E_RNA) where: Base-Base interactions energy: -256.288 where: short stacking energy: -118.520 Base-Backbone interact. energy: -0.013 local terms energy: -128.017254 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -375.266168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.266168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.551199 (E_RNA) where: Base-Base interactions energy: -262.630 where: short stacking energy: -112.035 Base-Backbone interact. energy: -0.046 local terms energy: -112.874636 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -371.258381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.258381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.305751 (E_RNA) where: Base-Base interactions energy: -264.744 where: short stacking energy: -117.047 Base-Backbone interact. energy: -0.150 local terms energy: -106.411648 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -358.970299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.970299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.100364 (E_RNA) where: Base-Base interactions energy: -242.394 where: short stacking energy: -112.706 Base-Backbone interact. energy: -0.044 local terms energy: -116.662546 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -32.355 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: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -351.715436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.715436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.800275 (E_RNA) where: Base-Base interactions energy: -248.834 where: short stacking energy: -109.835 Base-Backbone interact. energy: -0.014 local terms energy: -102.952756 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -346.534183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.534183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.084098 (E_RNA) where: Base-Base interactions energy: -229.775 where: short stacking energy: -96.162 Base-Backbone interact. energy: -0.632 local terms energy: -116.677450 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -335.079008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.079008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.303291 (E_RNA) where: Base-Base interactions energy: -235.331 where: short stacking energy: -104.137 Base-Backbone interact. energy: -0.119 local terms energy: -99.853750 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -312.972347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.972347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.235734 (E_RNA) where: Base-Base interactions energy: -216.186 where: short stacking energy: -85.497 Base-Backbone interact. energy: -0.077 local terms energy: -96.972668 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -335.528393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.528393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.823860 (E_RNA) where: Base-Base interactions energy: -225.747 where: short stacking energy: -99.517 Base-Backbone interact. energy: -0.488 local terms energy: -109.588992 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -29.700 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: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -381.617314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.617314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.880508 (E_RNA) where: Base-Base interactions energy: -255.123 where: short stacking energy: -116.960 Base-Backbone interact. energy: -0.029 local terms energy: -126.727954 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -391.163953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.163953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.268951 (E_RNA) where: Base-Base interactions energy: -262.483 where: short stacking energy: -110.597 Base-Backbone interact. energy: -0.596 local terms energy: -128.190263 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -32.812 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: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -387.510102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.510102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.858741 (E_RNA) where: Base-Base interactions energy: -271.523 where: short stacking energy: -123.486 Base-Backbone interact. energy: 0.222 local terms energy: -116.557570 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -36.350 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: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -367.493680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.493680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.665951 (E_RNA) where: Base-Base interactions energy: -250.281 where: short stacking energy: -108.328 Base-Backbone interact. energy: -1.018 local terms energy: -116.367323 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -32.990 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: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -358.168439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.168439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.427175 (E_RNA) where: Base-Base interactions energy: -250.896 where: short stacking energy: -104.133 Base-Backbone interact. energy: -1.177 local terms energy: -106.354866 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -28.539 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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -362.018635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.018635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.219811 (E_RNA) where: Base-Base interactions energy: -247.703 where: short stacking energy: -111.948 Base-Backbone interact. energy: -1.191 local terms energy: -113.325342 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -33.859 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: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -342.379124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.379124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.508970 (E_RNA) where: Base-Base interactions energy: -238.047 where: short stacking energy: -111.396 Base-Backbone interact. energy: -0.284 local terms energy: -104.177775 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -30.888 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: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -334.133968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.133968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.133968 (E_RNA) where: Base-Base interactions energy: -237.397 where: short stacking energy: -108.014 Base-Backbone interact. energy: -0.044 local terms energy: -96.693250 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -323.143741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.143741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.921636 (E_RNA) where: Base-Base interactions energy: -225.190 where: short stacking energy: -98.654 Base-Backbone interact. energy: -0.178 local terms energy: -98.552864 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -28.557 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -328.445573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.445573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.596657 (E_RNA) where: Base-Base interactions energy: -239.955 where: short stacking energy: -99.282 Base-Backbone interact. energy: -0.728 local terms energy: -87.913854 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -32.162 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -390.289997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.289997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.475593 (E_RNA) where: Base-Base interactions energy: -269.149 where: short stacking energy: -117.644 Base-Backbone interact. energy: -0.111 local terms energy: -121.215858 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -389.564917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.564917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.729712 (E_RNA) where: Base-Base interactions energy: -271.102 where: short stacking energy: -115.414 Base-Backbone interact. energy: -0.002 local terms energy: -118.625820 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -380.392609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.392609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.467018 (E_RNA) where: Base-Base interactions energy: -253.576 where: short stacking energy: -120.563 Base-Backbone interact. energy: -0.402 local terms energy: -126.488989 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -37.427 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: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -380.421384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.421384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.968054 (E_RNA) where: Base-Base interactions energy: -262.738 where: short stacking energy: -115.888 Base-Backbone interact. energy: -0.592 local terms energy: -117.638208 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -35.212 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: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -359.253262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.253262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.343588 (E_RNA) where: Base-Base interactions energy: -247.356 where: short stacking energy: -101.239 Base-Backbone interact. energy: -0.262 local terms energy: -111.725633 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -30.843 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: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -349.727937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.727937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.028199 (E_RNA) where: Base-Base interactions energy: -243.368 where: short stacking energy: -105.866 Base-Backbone interact. energy: -0.006 local terms energy: -106.654508 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -33.185 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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -347.271654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.271654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.814827 (E_RNA) where: Base-Base interactions energy: -238.726 where: short stacking energy: -101.868 Base-Backbone interact. energy: 0.551 local terms energy: -109.639720 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -32.096 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: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -334.937104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.937104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.020143 (E_RNA) where: Base-Base interactions energy: -221.799 where: short stacking energy: -89.540 Base-Backbone interact. energy: -0.136 local terms energy: -113.085545 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -30.853 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: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -328.731707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.731707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.803163 (E_RNA) where: Base-Base interactions energy: -227.978 where: short stacking energy: -93.925 Base-Backbone interact. energy: -0.610 local terms energy: -100.214821 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -31.891 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: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -327.064178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.064178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.573074 (E_RNA) where: Base-Base interactions energy: -220.040 where: short stacking energy: -102.082 Base-Backbone interact. energy: -0.002 local terms energy: -107.531405 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -28.387 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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -394.998293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.998293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.017605 (E_RNA) where: Base-Base interactions energy: -267.885 where: short stacking energy: -118.724 Base-Backbone interact. energy: -1.096 local terms energy: -126.035969 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -384.967128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.967128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.987238 (E_RNA) where: Base-Base interactions energy: -263.216 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.634 local terms energy: -121.137831 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -374.574702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.574702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.747957 (E_RNA) where: Base-Base interactions energy: -250.000 where: short stacking energy: -115.329 Base-Backbone interact. energy: -0.000 local terms energy: -124.747227 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -362.959607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.959607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.264418 (E_RNA) where: Base-Base interactions energy: -257.421 where: short stacking energy: -105.576 Base-Backbone interact. energy: -0.042 local terms energy: -105.802002 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -30.122 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: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -383.812923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.812923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.850574 (E_RNA) where: Base-Base interactions energy: -263.107 where: short stacking energy: -124.589 Base-Backbone interact. energy: -0.942 local terms energy: -119.801793 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -345.337411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.337411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.797206 (E_RNA) where: Base-Base interactions energy: -224.974 where: short stacking energy: -97.688 Base-Backbone interact. energy: -1.502 local terms energy: -119.320795 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -337.421665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.421665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.233265 (E_RNA) where: Base-Base interactions energy: -235.758 where: short stacking energy: -102.799 Base-Backbone interact. energy: -0.422 local terms energy: -102.053461 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -25.963 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: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -364.408881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.408881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.540462 (E_RNA) where: Base-Base interactions energy: -254.386 where: short stacking energy: -112.528 Base-Backbone interact. energy: -0.248 local terms energy: -109.905871 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -318.436151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.436151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.561815 (E_RNA) where: Base-Base interactions energy: -222.156 where: short stacking energy: -86.619 Base-Backbone interact. energy: -0.127 local terms energy: -97.279040 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -319.755975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.755975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.338956 (E_RNA) where: Base-Base interactions energy: -220.117 where: short stacking energy: -102.948 Base-Backbone interact. energy: 0.846 local terms energy: -101.067584 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -30.849 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: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -392.414555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.414555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.534661 (E_RNA) where: Base-Base interactions energy: -269.722 where: short stacking energy: -112.695 Base-Backbone interact. energy: -0.419 local terms energy: -122.393281 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -36.241 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: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -390.234768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.234768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.297092 (E_RNA) where: Base-Base interactions energy: -258.931 where: short stacking energy: -111.709 Base-Backbone interact. energy: -0.019 local terms energy: -131.347139 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -377.310273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.310273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.349078 (E_RNA) where: Base-Base interactions energy: -263.154 where: short stacking energy: -117.371 Base-Backbone interact. energy: -0.044 local terms energy: -114.150673 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -366.683682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.683682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.831356 (E_RNA) where: Base-Base interactions energy: -247.346 where: short stacking energy: -115.949 Base-Backbone interact. energy: 1.176 local terms energy: -120.662059 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -373.276116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.276116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.457103 (E_RNA) where: Base-Base interactions energy: -255.401 where: short stacking energy: -112.567 Base-Backbone interact. energy: -0.146 local terms energy: -117.909676 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -360.502992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.502992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.650420 (E_RNA) where: Base-Base interactions energy: -240.422 where: short stacking energy: -109.156 Base-Backbone interact. energy: -0.000 local terms energy: -120.227728 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -347.795171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.795171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.934366 (E_RNA) where: Base-Base interactions energy: -231.263 where: short stacking energy: -103.415 Base-Backbone interact. energy: -0.076 local terms energy: -116.595280 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -328.420071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.420071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.556280 (E_RNA) where: Base-Base interactions energy: -230.069 where: short stacking energy: -93.246 Base-Backbone interact. energy: -0.143 local terms energy: -98.345160 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -28.565 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: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -339.719170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.719170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.117957 (E_RNA) where: Base-Base interactions energy: -231.893 where: short stacking energy: -96.301 Base-Backbone interact. energy: -0.007 local terms energy: -108.218538 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -30.597 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: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -294.592449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.592449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.152351 (E_RNA) where: Base-Base interactions energy: -194.092 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.775 local terms energy: -101.285658 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -24.359 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -390.483126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.483126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.715948 (E_RNA) where: Base-Base interactions energy: -269.256 where: short stacking energy: -115.414 Base-Backbone interact. energy: 0.513 local terms energy: -121.973666 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -394.523978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.523978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.695402 (E_RNA) where: Base-Base interactions energy: -271.658 where: short stacking energy: -127.426 Base-Backbone interact. energy: 0.818 local terms energy: -123.855819 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -390.727558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.727558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.880389 (E_RNA) where: Base-Base interactions energy: -271.672 where: short stacking energy: -121.004 Base-Backbone interact. energy: -0.025 local terms energy: -119.183641 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -38.605 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: 357 Temperature: 1.050000 Total energy: -370.597550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.597550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.082446 (E_RNA) where: Base-Base interactions energy: -252.618 where: short stacking energy: -111.852 Base-Backbone interact. energy: -0.039 local terms energy: -118.426063 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -38.480 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: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -365.182399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.182399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.491700 (E_RNA) where: Base-Base interactions energy: -245.505 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.339 local terms energy: -119.647610 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -30.380 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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -349.095897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.095897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.324287 (E_RNA) where: Base-Base interactions energy: -241.170 where: short stacking energy: -108.807 Base-Backbone interact. energy: -0.419 local terms energy: -107.735941 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -347.490935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.490935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.758465 (E_RNA) where: Base-Base interactions energy: -237.369 where: short stacking energy: -116.219 Base-Backbone interact. energy: -1.067 local terms energy: -109.322700 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -35.469 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: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -350.252039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.252039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.554768 (E_RNA) where: Base-Base interactions energy: -241.898 where: short stacking energy: -97.598 Base-Backbone interact. energy: 0.181 local terms energy: -108.837766 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -32.364 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: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -333.810928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.810928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.543843 (E_RNA) where: Base-Base interactions energy: -228.664 where: short stacking energy: -100.658 Base-Backbone interact. energy: -0.301 local terms energy: -105.578131 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -287.277265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.277265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.095188 (E_RNA) where: Base-Base interactions energy: -202.301 where: short stacking energy: -84.818 Base-Backbone interact. energy: -0.414 local terms energy: -85.380756 where: bonds (distance) C4'-P energy: -10.001 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -24.205 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: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -400.755120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.755120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.865242 (E_RNA) where: Base-Base interactions energy: -268.059 where: short stacking energy: -123.759 Base-Backbone interact. energy: -0.044 local terms energy: -132.762504 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -389.147549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.147549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.386063 (E_RNA) where: Base-Base interactions energy: -262.464 where: short stacking energy: -119.170 Base-Backbone interact. energy: -0.092 local terms energy: -126.829767 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -375.086177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.086177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.189442 (E_RNA) where: Base-Base interactions energy: -244.869 where: short stacking energy: -101.029 Base-Backbone interact. energy: -0.634 local terms energy: -129.686115 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -378.840482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.840482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.194861 (E_RNA) where: Base-Base interactions energy: -256.328 where: short stacking energy: -121.545 Base-Backbone interact. energy: -0.017 local terms energy: -122.849756 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -37.859 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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -363.475112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.475112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.653136 (E_RNA) where: Base-Base interactions energy: -242.956 where: short stacking energy: -99.935 Base-Backbone interact. energy: -0.001 local terms energy: -120.696553 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -361.582213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.582213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.663793 (E_RNA) where: Base-Base interactions energy: -247.131 where: short stacking energy: -106.747 Base-Backbone interact. energy: -1.451 local terms energy: -113.081964 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -33.773 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: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -342.262475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.262475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.428443 (E_RNA) where: Base-Base interactions energy: -236.787 where: short stacking energy: -99.511 Base-Backbone interact. energy: 0.329 local terms energy: -105.970763 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -334.612035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.612035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.147466 (E_RNA) where: Base-Base interactions energy: -223.341 where: short stacking energy: -106.535 Base-Backbone interact. energy: -0.007 local terms energy: -111.799336 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -339.884038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.884038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.503938 (E_RNA) where: Base-Base interactions energy: -236.959 where: short stacking energy: -110.929 Base-Backbone interact. energy: -0.592 local terms energy: -102.952813 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -325.931183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.931183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.156656 (E_RNA) where: Base-Base interactions energy: -235.962 where: short stacking energy: -102.597 Base-Backbone interact. energy: -0.700 local terms energy: -89.494647 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -28.644 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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -395.036051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.036051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.125867 (E_RNA) where: Base-Base interactions energy: -267.542 where: short stacking energy: -119.354 Base-Backbone interact. energy: -1.184 local terms energy: -126.399600 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -391.201004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.201004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.462425 (E_RNA) where: Base-Base interactions energy: -268.649 where: short stacking energy: -123.199 Base-Backbone interact. energy: -0.110 local terms energy: -122.702824 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -368.403163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.403163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.706736 (E_RNA) where: Base-Base interactions energy: -247.793 where: short stacking energy: -111.068 Base-Backbone interact. energy: -0.290 local terms energy: -120.622840 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -370.584815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.584815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.623021 (E_RNA) where: Base-Base interactions energy: -255.252 where: short stacking energy: -116.345 Base-Backbone interact. energy: -0.061 local terms energy: -115.310537 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -356.294321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.294321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.069430 (E_RNA) where: Base-Base interactions energy: -237.909 where: short stacking energy: -97.787 Base-Backbone interact. energy: -0.111 local terms energy: -119.050078 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -31.840 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: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -357.678604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.678604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.187572 (E_RNA) where: Base-Base interactions energy: -246.983 where: short stacking energy: -106.820 Base-Backbone interact. energy: 0.249 local terms energy: -111.453294 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -30.747 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: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -341.590736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.590736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.684711 (E_RNA) where: Base-Base interactions energy: -239.410 where: short stacking energy: -99.160 Base-Backbone interact. energy: -0.120 local terms energy: -102.154530 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -347.388168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.388168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.450071 (E_RNA) where: Base-Base interactions energy: -241.054 where: short stacking energy: -104.152 Base-Backbone interact. energy: 0.424 local terms energy: -106.819367 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -30.771 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -335.914607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.914607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.254898 (E_RNA) where: Base-Base interactions energy: -219.250 where: short stacking energy: -92.945 Base-Backbone interact. energy: -0.494 local terms energy: -116.511114 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -324.364156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.364156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.461738 (E_RNA) where: Base-Base interactions energy: -219.211 where: short stacking energy: -98.269 Base-Backbone interact. energy: -0.019 local terms energy: -105.232601 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -31.211 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: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -394.115648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.115648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.304561 (E_RNA) where: Base-Base interactions energy: -263.193 where: short stacking energy: -120.051 Base-Backbone interact. energy: -0.911 local terms energy: -130.200927 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -371.394596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.394596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.610605 (E_RNA) where: Base-Base interactions energy: -247.094 where: short stacking energy: -104.799 Base-Backbone interact. energy: -0.083 local terms energy: -124.434146 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -379.897037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.897037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.110360 (E_RNA) where: Base-Base interactions energy: -259.393 where: short stacking energy: -113.202 Base-Backbone interact. energy: -0.786 local terms energy: -119.931724 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -36.006 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: 360 Temperature: 1.050000 Total energy: -372.875561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.875561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.908864 (E_RNA) where: Base-Base interactions energy: -253.556 where: short stacking energy: -111.661 Base-Backbone interact. energy: -0.222 local terms energy: -119.130751 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -33.746 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: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -365.396917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.396917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.546299 (E_RNA) where: Base-Base interactions energy: -253.072 where: short stacking energy: -112.171 Base-Backbone interact. energy: -0.014 local terms energy: -112.460296 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -349.052356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.052356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.081153 (E_RNA) where: Base-Base interactions energy: -241.158 where: short stacking energy: -104.592 Base-Backbone interact. energy: -0.003 local terms energy: -107.920069 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -348.719393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.719393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.100546 (E_RNA) where: Base-Base interactions energy: -229.238 where: short stacking energy: -108.838 Base-Backbone interact. energy: 0.144 local terms energy: -120.006399 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -340.284560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.284560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.495345 (E_RNA) where: Base-Base interactions energy: -233.954 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.000 local terms energy: -106.540624 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -330.662070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.662070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.938282 (E_RNA) where: Base-Base interactions energy: -219.960 where: short stacking energy: -95.622 Base-Backbone interact. energy: -0.330 local terms energy: -110.648617 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -28.811 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: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -325.228105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.228105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.767772 (E_RNA) where: Base-Base interactions energy: -227.870 where: short stacking energy: -100.388 Base-Backbone interact. energy: -0.107 local terms energy: -97.790985 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -388.576585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.576585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.623704 (E_RNA) where: Base-Base interactions energy: -262.940 where: short stacking energy: -117.836 Base-Backbone interact. energy: -0.056 local terms energy: -125.628113 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -385.290230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.290230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.355458 (E_RNA) where: Base-Base interactions energy: -261.106 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.015 local terms energy: -124.234600 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -39.373 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: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -378.811360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.811360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.130610 (E_RNA) where: Base-Base interactions energy: -262.941 where: short stacking energy: -115.833 Base-Backbone interact. energy: -0.002 local terms energy: -116.187173 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -37.002 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: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -373.009594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.009594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.294934 (E_RNA) where: Base-Base interactions energy: -243.287 where: short stacking energy: -105.139 Base-Backbone interact. energy: -0.420 local terms energy: -129.587570 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -359.632201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.632201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.854831 (E_RNA) where: Base-Base interactions energy: -248.886 where: short stacking energy: -113.889 Base-Backbone interact. energy: -0.734 local terms energy: -110.235072 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -358.319373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.319373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.527755 (E_RNA) where: Base-Base interactions energy: -246.238 where: short stacking energy: -105.180 Base-Backbone interact. energy: -0.829 local terms energy: -111.461010 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -342.622269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.622269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.814017 (E_RNA) where: Base-Base interactions energy: -230.611 where: short stacking energy: -106.278 Base-Backbone interact. energy: -0.297 local terms energy: -111.906103 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -337.549771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.549771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.731890 (E_RNA) where: Base-Base interactions energy: -237.438 where: short stacking energy: -97.074 Base-Backbone interact. energy: -0.037 local terms energy: -100.256939 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -338.815157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.815157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.092286 (E_RNA) where: Base-Base interactions energy: -229.216 where: short stacking energy: -98.783 Base-Backbone interact. energy: -0.316 local terms energy: -109.560213 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -32.087 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: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -325.967244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.967244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.186440 (E_RNA) where: Base-Base interactions energy: -228.018 where: short stacking energy: -106.497 Base-Backbone interact. energy: 0.861 local terms energy: -99.029077 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -393.898865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.898865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.101006 (E_RNA) where: Base-Base interactions energy: -268.322 where: short stacking energy: -117.291 Base-Backbone interact. energy: -0.790 local terms energy: -124.989723 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -380.292079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.292079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.410466 (E_RNA) where: Base-Base interactions energy: -258.072 where: short stacking energy: -120.076 Base-Backbone interact. energy: -0.003 local terms energy: -122.335376 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -37.462 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -377.243374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.243374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.421764 (E_RNA) where: Base-Base interactions energy: -267.497 where: short stacking energy: -119.014 Base-Backbone interact. energy: -0.001 local terms energy: -109.923727 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -33.518 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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -364.539454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.539454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.057703 (E_RNA) where: Base-Base interactions energy: -252.787 where: short stacking energy: -113.221 Base-Backbone interact. energy: -0.050 local terms energy: -112.219835 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -34.965 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -364.198877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.198877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.470791 (E_RNA) where: Base-Base interactions energy: -246.486 where: short stacking energy: -108.371 Base-Backbone interact. energy: 1.057 local terms energy: -119.042463 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -34.361 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -364.916002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.916002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.181958 (E_RNA) where: Base-Base interactions energy: -248.016 where: short stacking energy: -108.201 Base-Backbone interact. energy: -0.126 local terms energy: -117.039502 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -367.194194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.194194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.362338 (E_RNA) where: Base-Base interactions energy: -249.078 where: short stacking energy: -113.043 Base-Backbone interact. energy: -1.643 local terms energy: -116.642000 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -345.306231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.306231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.669358 (E_RNA) where: Base-Base interactions energy: -232.556 where: short stacking energy: -93.570 Base-Backbone interact. energy: -0.283 local terms energy: -112.830367 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -32.786 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: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -336.725886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.725886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.757792 (E_RNA) where: Base-Base interactions energy: -235.923 where: short stacking energy: -93.431 Base-Backbone interact. energy: -0.031 local terms energy: -100.803674 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -340.408942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.408942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.657094 (E_RNA) where: Base-Base interactions energy: -227.336 where: short stacking energy: -101.552 Base-Backbone interact. energy: -0.582 local terms energy: -112.739491 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -34.252 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: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -384.640639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.640639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.681201 (E_RNA) where: Base-Base interactions energy: -260.567 where: short stacking energy: -124.052 Base-Backbone interact. energy: -0.367 local terms energy: -123.747957 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -35.680 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: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -380.745343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.745343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.923210 (E_RNA) where: Base-Base interactions energy: -255.383 where: short stacking energy: -115.937 Base-Backbone interact. energy: 0.293 local terms energy: -125.833308 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -37.275 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: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -371.682006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.682006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.981280 (E_RNA) where: Base-Base interactions energy: -256.550 where: short stacking energy: -115.305 Base-Backbone interact. energy: -0.006 local terms energy: -115.425056 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -35.190 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: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -366.676131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.676131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.860533 (E_RNA) where: Base-Base interactions energy: -250.740 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.592 local terms energy: -115.528411 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -33.525 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: 363 Temperature: 1.100000 Total energy: -355.287286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.287286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.675015 (E_RNA) where: Base-Base interactions energy: -247.511 where: short stacking energy: -112.298 Base-Backbone interact. energy: -0.953 local terms energy: -107.211815 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -347.209632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.209632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.740054 (E_RNA) where: Base-Base interactions energy: -238.453 where: short stacking energy: -103.763 Base-Backbone interact. energy: 0.745 local terms energy: -110.031667 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -31.846 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: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -364.869978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.869978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.029587 (E_RNA) where: Base-Base interactions energy: -251.823 where: short stacking energy: -115.755 Base-Backbone interact. energy: -0.062 local terms energy: -113.145290 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -33.003 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: 363 Temperature: 1.250000 Total energy: -332.070828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.181315 (E_RNA) where: Base-Base interactions energy: -226.659 where: short stacking energy: -101.386 Base-Backbone interact. energy: -0.854 local terms energy: -104.668420 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -337.038720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.038720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.111895 (E_RNA) where: Base-Base interactions energy: -229.020 where: short stacking energy: -105.617 Base-Backbone interact. energy: -0.543 local terms energy: -107.549100 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -30.496 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: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -327.898398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.898398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.680468 (E_RNA) where: Base-Base interactions energy: -225.788 where: short stacking energy: -99.319 Base-Backbone interact. energy: -0.144 local terms energy: -102.748616 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -395.781181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.781181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.225365 (E_RNA) where: Base-Base interactions energy: -269.741 where: short stacking energy: -120.878 Base-Backbone interact. energy: -0.909 local terms energy: -125.575257 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -34.773 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: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -386.521849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.521849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.599057 (E_RNA) where: Base-Base interactions energy: -264.125 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.001 local terms energy: -122.473400 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -37.114 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: 364 Temperature: 1.000000 Total energy: -377.963376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.963376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.375981 (E_RNA) where: Base-Base interactions energy: -260.503 where: short stacking energy: -109.146 Base-Backbone interact. energy: -0.032 local terms energy: -117.840884 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -369.518735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.518735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.661639 (E_RNA) where: Base-Base interactions energy: -248.620 where: short stacking energy: -116.203 Base-Backbone interact. energy: -0.003 local terms energy: -121.039181 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -364.968660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.968660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.060491 (E_RNA) where: Base-Base interactions energy: -256.826 where: short stacking energy: -108.676 Base-Backbone interact. energy: -0.947 local terms energy: -107.287892 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -352.464340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.464340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.513157 (E_RNA) where: Base-Base interactions energy: -249.963 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.722 local terms energy: -101.828741 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -345.793425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.793425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.030150 (E_RNA) where: Base-Base interactions energy: -240.328 where: short stacking energy: -102.582 Base-Backbone interact. energy: -0.018 local terms energy: -105.683812 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -28.855 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: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -341.930099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.930099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.108612 (E_RNA) where: Base-Base interactions energy: -237.579 where: short stacking energy: -104.441 Base-Backbone interact. energy: -0.006 local terms energy: -104.523981 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -33.424 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: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -337.290561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.290561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.006009 (E_RNA) where: Base-Base interactions energy: -232.624 where: short stacking energy: -106.264 Base-Backbone interact. energy: -0.136 local terms energy: -105.246004 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -32.004 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: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -328.188677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.188677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.686455 (E_RNA) where: Base-Base interactions energy: -217.999 where: short stacking energy: -85.991 Base-Backbone interact. energy: 0.979 local terms energy: -111.666282 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -392.797834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.797834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.991319 (E_RNA) where: Base-Base interactions energy: -266.784 where: short stacking energy: -120.119 Base-Backbone interact. energy: -0.930 local terms energy: -125.277248 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -34.695 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: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -385.925955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.925955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.142582 (E_RNA) where: Base-Base interactions energy: -259.345 where: short stacking energy: -122.507 Base-Backbone interact. energy: -0.627 local terms energy: -126.170445 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -36.649 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: 365 Temperature: 1.000000 Total energy: -372.122189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.122189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.642112 (E_RNA) where: Base-Base interactions energy: -245.124 where: short stacking energy: -112.453 Base-Backbone interact. energy: -0.085 local terms energy: -127.432822 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -35.700 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: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -371.815465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.815465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.974253 (E_RNA) where: Base-Base interactions energy: -253.330 where: short stacking energy: -114.987 Base-Backbone interact. energy: -0.045 local terms energy: -118.599153 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -37.730 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: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -376.819879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.819879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.885087 (E_RNA) where: Base-Base interactions energy: -260.806 where: short stacking energy: -117.973 Base-Backbone interact. energy: -0.005 local terms energy: -116.074084 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -357.187329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.187329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.211894 (E_RNA) where: Base-Base interactions energy: -244.216 where: short stacking energy: -118.082 Base-Backbone interact. energy: -0.107 local terms energy: -112.889136 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -336.949766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.949766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.113787 (E_RNA) where: Base-Base interactions energy: -222.196 where: short stacking energy: -98.723 Base-Backbone interact. energy: -0.236 local terms energy: -114.681503 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -354.709539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.709539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.125305 (E_RNA) where: Base-Base interactions energy: -242.163 where: short stacking energy: -103.935 Base-Backbone interact. energy: -0.073 local terms energy: -112.888688 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -340.898464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.898464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.963515 (E_RNA) where: Base-Base interactions energy: -237.659 where: short stacking energy: -104.023 Base-Backbone interact. energy: 0.153 local terms energy: -103.457693 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -32.798 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: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -319.780313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.780313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.408299 (E_RNA) where: Base-Base interactions energy: -214.107 where: short stacking energy: -86.493 Base-Backbone interact. energy: -0.029 local terms energy: -106.272039 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -10.264 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -31.115 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: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -387.663583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.663583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.724216 (E_RNA) where: Base-Base interactions energy: -269.385 where: short stacking energy: -124.475 Base-Backbone interact. energy: -0.005 local terms energy: -118.333558 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -395.088689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.088689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.363525 (E_RNA) where: Base-Base interactions energy: -263.535 where: short stacking energy: -119.172 Base-Backbone interact. energy: -0.072 local terms energy: -131.756627 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -375.187525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.187525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.623749 (E_RNA) where: Base-Base interactions energy: -255.943 where: short stacking energy: -111.732 Base-Backbone interact. energy: -0.001 local terms energy: -119.679502 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -33.181 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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -380.559916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.559916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.655589 (E_RNA) where: Base-Base interactions energy: -254.687 where: short stacking energy: -117.178 Base-Backbone interact. energy: -0.100 local terms energy: -125.868509 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -365.721253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.721253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.388527 (E_RNA) where: Base-Base interactions energy: -244.258 where: short stacking energy: -115.741 Base-Backbone interact. energy: -1.112 local terms energy: -121.018335 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -33.802 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: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -358.062646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.062646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.880068 (E_RNA) where: Base-Base interactions energy: -244.965 where: short stacking energy: -103.805 Base-Backbone interact. energy: -0.011 local terms energy: -113.904137 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -32.063 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: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -350.998239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.998239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.014163 (E_RNA) where: Base-Base interactions energy: -233.675 where: short stacking energy: -101.344 Base-Backbone interact. energy: -0.673 local terms energy: -116.665728 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -31.831 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: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -341.375087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.375087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.574280 (E_RNA) where: Base-Base interactions energy: -238.196 where: short stacking energy: -98.875 Base-Backbone interact. energy: -0.065 local terms energy: -103.313182 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -333.087914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.087914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.418098 (E_RNA) where: Base-Base interactions energy: -238.034 where: short stacking energy: -95.024 Base-Backbone interact. energy: -0.006 local terms energy: -95.377852 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -304.480056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.480056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.675156 (E_RNA) where: Base-Base interactions energy: -210.256 where: short stacking energy: -87.315 Base-Backbone interact. energy: -0.371 local terms energy: -94.048807 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -23.666 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: 367 Temperature: 0.900000 Total energy: -393.297063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.297063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.697980 (E_RNA) where: Base-Base interactions energy: -276.515 where: short stacking energy: -119.558 Base-Backbone interact. energy: 2.288 local terms energy: -119.470259 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -37.141 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: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -386.277017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.277017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.307322 (E_RNA) where: Base-Base interactions energy: -268.406 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.167 local terms energy: -117.733931 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -374.556731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.556731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.889892 (E_RNA) where: Base-Base interactions energy: -253.038 where: short stacking energy: -109.869 Base-Backbone interact. energy: -0.001 local terms energy: -121.850136 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -378.280751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.280751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.370860 (E_RNA) where: Base-Base interactions energy: -257.666 where: short stacking energy: -111.859 Base-Backbone interact. energy: -0.059 local terms energy: -120.645367 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -362.232762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.232762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.285214 (E_RNA) where: Base-Base interactions energy: -252.010 where: short stacking energy: -109.985 Base-Backbone interact. energy: -0.078 local terms energy: -110.197222 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -365.927133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.927133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.273951 (E_RNA) where: Base-Base interactions energy: -254.840 where: short stacking energy: -115.170 Base-Backbone interact. energy: -0.001 local terms energy: -111.432462 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -32.942 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: 367 Temperature: 1.200000 Total energy: -338.875961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.875961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.958650 (E_RNA) where: Base-Base interactions energy: -241.108 where: short stacking energy: -102.734 Base-Backbone interact. energy: -0.058 local terms energy: -97.793073 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -347.707227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.707227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.868470 (E_RNA) where: Base-Base interactions energy: -238.842 where: short stacking energy: -109.305 Base-Backbone interact. energy: -0.417 local terms energy: -108.609826 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -324.095350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.095350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.627436 (E_RNA) where: Base-Base interactions energy: -232.143 where: short stacking energy: -96.319 Base-Backbone interact. energy: -0.100 local terms energy: -92.384322 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -29.438 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: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -327.102155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.102155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.238087 (E_RNA) where: Base-Base interactions energy: -215.389 where: short stacking energy: -96.233 Base-Backbone interact. energy: -0.065 local terms energy: -111.784312 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -389.927314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.927314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.204013 (E_RNA) where: Base-Base interactions energy: -270.951 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.003 local terms energy: -119.250588 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -389.355362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.355362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.449687 (E_RNA) where: Base-Base interactions energy: -271.458 where: short stacking energy: -117.374 Base-Backbone interact. energy: -0.086 local terms energy: -117.905339 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -35.077 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: 368 Temperature: 1.000000 Total energy: -369.800337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.800337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.014937 (E_RNA) where: Base-Base interactions energy: -252.698 where: short stacking energy: -110.201 Base-Backbone interact. energy: -0.638 local terms energy: -116.678691 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -33.112 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -377.162390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.162390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.567649 (E_RNA) where: Base-Base interactions energy: -260.600 where: short stacking energy: -120.304 Base-Backbone interact. energy: -0.095 local terms energy: -116.872368 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -351.121200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.121200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.411153 (E_RNA) where: Base-Base interactions energy: -237.772 where: short stacking energy: -98.730 Base-Backbone interact. energy: -0.255 local terms energy: -113.384858 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -356.911243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.911243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.230310 (E_RNA) where: Base-Base interactions energy: -240.433 where: short stacking energy: -109.232 Base-Backbone interact. energy: -0.158 local terms energy: -116.639131 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -356.192436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.192436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.205039 (E_RNA) where: Base-Base interactions energy: -248.435 where: short stacking energy: -103.607 Base-Backbone interact. energy: -0.030 local terms energy: -107.740057 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -339.478878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.478878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.812613 (E_RNA) where: Base-Base interactions energy: -226.794 where: short stacking energy: -100.704 Base-Backbone interact. energy: -0.098 local terms energy: -112.920512 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -25.840 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: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -337.276066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.276066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.674453 (E_RNA) where: Base-Base interactions energy: -227.603 where: short stacking energy: -99.943 Base-Backbone interact. energy: -0.274 local terms energy: -109.797454 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -31.315 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: 368 Temperature: 1.350000 Total energy: -326.839703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.839703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.967059 (E_RNA) where: Base-Base interactions energy: -226.746 where: short stacking energy: -98.890 Base-Backbone interact. energy: -0.109 local terms energy: -100.111947 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -29.920 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: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -389.300787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.300787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.360129 (E_RNA) where: Base-Base interactions energy: -268.125 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.025 local terms energy: -121.209934 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -383.975583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.975583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.025662 (E_RNA) where: Base-Base interactions energy: -265.597 where: short stacking energy: -120.235 Base-Backbone interact. energy: -0.625 local terms energy: -117.803251 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -32.849 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: 369 Temperature: 1.000000 Total energy: -373.328876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.328876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.328876 (E_RNA) where: Base-Base interactions energy: -252.281 where: short stacking energy: -107.870 Base-Backbone interact. energy: -0.046 local terms energy: -121.001679 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -363.856657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.856657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.949285 (E_RNA) where: Base-Base interactions energy: -241.595 where: short stacking energy: -109.878 Base-Backbone interact. energy: 0.106 local terms energy: -122.460756 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -365.851125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.851125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.927612 (E_RNA) where: Base-Base interactions energy: -253.001 where: short stacking energy: -104.510 Base-Backbone interact. energy: -0.599 local terms energy: -112.328198 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -345.730086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.730086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.957271 (E_RNA) where: Base-Base interactions energy: -235.429 where: short stacking energy: -99.958 Base-Backbone interact. energy: -0.345 local terms energy: -110.182329 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -356.013225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.013225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.149037 (E_RNA) where: Base-Base interactions energy: -246.434 where: short stacking energy: -95.072 Base-Backbone interact. energy: -0.179 local terms energy: -109.536341 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -339.294006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.294006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.352598 (E_RNA) where: Base-Base interactions energy: -229.775 where: short stacking energy: -106.247 Base-Backbone interact. energy: -0.095 local terms energy: -109.482326 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -331.859150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.859150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.230698 (E_RNA) where: Base-Base interactions energy: -223.285 where: short stacking energy: -90.254 Base-Backbone interact. energy: -0.580 local terms energy: -108.366106 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -29.751 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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -329.260763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.260763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.699729 (E_RNA) where: Base-Base interactions energy: -223.681 where: short stacking energy: -96.550 Base-Backbone interact. energy: -0.174 local terms energy: -105.844714 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -385.998486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.998486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.155232 (E_RNA) where: Base-Base interactions energy: -263.431 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.102 local terms energy: -122.622055 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -35.221 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: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -387.237487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.237487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.364693 (E_RNA) where: Base-Base interactions energy: -262.566 where: short stacking energy: -114.059 Base-Backbone interact. energy: -0.004 local terms energy: -124.795023 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -380.539312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.539312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.807264 (E_RNA) where: Base-Base interactions energy: -258.846 where: short stacking energy: -113.621 Base-Backbone interact. energy: -0.001 local terms energy: -121.959879 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -371.120390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.120390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.127537 (E_RNA) where: Base-Base interactions energy: -253.623 where: short stacking energy: -115.019 Base-Backbone interact. energy: -0.008 local terms energy: -117.496652 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -37.625 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: 370 Temperature: 1.100000 Total energy: -358.940327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.940327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.247580 (E_RNA) where: Base-Base interactions energy: -237.897 where: short stacking energy: -108.190 Base-Backbone interact. energy: 0.842 local terms energy: -122.192429 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -352.598227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.598227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.715850 (E_RNA) where: Base-Base interactions energy: -239.475 where: short stacking energy: -110.807 Base-Backbone interact. energy: -1.367 local terms energy: -111.874211 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -36.170 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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -357.172088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.172088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.220332 (E_RNA) where: Base-Base interactions energy: -245.431 where: short stacking energy: -115.197 Base-Backbone interact. energy: -0.129 local terms energy: -111.660647 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -33.656 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: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -337.474879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.474879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.819328 (E_RNA) where: Base-Base interactions energy: -237.636 where: short stacking energy: -97.768 Base-Backbone interact. energy: -0.613 local terms energy: -99.569473 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -338.529043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.529043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.728462 (E_RNA) where: Base-Base interactions energy: -228.101 where: short stacking energy: -96.637 Base-Backbone interact. energy: -0.618 local terms energy: -110.009182 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -31.106 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: 370 Temperature: 1.350000 Total energy: -313.455152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.455152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.334568 (E_RNA) where: Base-Base interactions energy: -211.624 where: short stacking energy: -87.351 Base-Backbone interact. energy: -0.835 local terms energy: -103.875327 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -392.593710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.593710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.846088 (E_RNA) where: Base-Base interactions energy: -263.647 where: short stacking energy: -118.187 Base-Backbone interact. energy: -0.036 local terms energy: -129.162782 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -36.669 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: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -391.011588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.011588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.520218 (E_RNA) where: Base-Base interactions energy: -269.196 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.271 local terms energy: -122.053037 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -38.799 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: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -382.562914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.562914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.773538 (E_RNA) where: Base-Base interactions energy: -254.978 where: short stacking energy: -112.987 Base-Backbone interact. energy: -0.001 local terms energy: -127.794242 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -372.130566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.130566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.632947 (E_RNA) where: Base-Base interactions energy: -252.539 where: short stacking energy: -117.230 Base-Backbone interact. energy: -0.054 local terms energy: -120.039042 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -353.258250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.258250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.948193 (E_RNA) where: Base-Base interactions energy: -239.189 where: short stacking energy: -104.893 Base-Backbone interact. energy: -0.093 local terms energy: -114.666184 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -33.990 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: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -349.966910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.966910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.138656 (E_RNA) where: Base-Base interactions energy: -226.557 where: short stacking energy: -95.050 Base-Backbone interact. energy: -0.765 local terms energy: -122.816850 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -343.037204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.037204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.156203 (E_RNA) where: Base-Base interactions energy: -240.143 where: short stacking energy: -105.177 Base-Backbone interact. energy: -0.591 local terms energy: -102.422637 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -34.108 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: 371 Temperature: 1.250000 Total energy: -336.723327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.723327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.963405 (E_RNA) where: Base-Base interactions energy: -227.027 where: short stacking energy: -93.305 Base-Backbone interact. energy: -0.036 local terms energy: -109.900814 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -28.436 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: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -323.966730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.966730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.227221 (E_RNA) where: Base-Base interactions energy: -218.639 where: short stacking energy: -94.867 Base-Backbone interact. energy: -0.395 local terms energy: -105.193197 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -304.612008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.612008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.948327 (E_RNA) where: Base-Base interactions energy: -204.491 where: short stacking energy: -92.369 Base-Backbone interact. energy: 1.422 local terms energy: -101.879251 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -402.240262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.240262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.531928 (E_RNA) where: Base-Base interactions energy: -268.877 where: short stacking energy: -121.768 Base-Backbone interact. energy: -0.854 local terms energy: -132.801394 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -381.884181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.884181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.088424 (E_RNA) where: Base-Base interactions energy: -263.641 where: short stacking energy: -117.462 Base-Backbone interact. energy: -0.787 local terms energy: -117.660385 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -384.666332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.666332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.783702 (E_RNA) where: Base-Base interactions energy: -257.210 where: short stacking energy: -112.442 Base-Backbone interact. energy: -0.006 local terms energy: -127.568002 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -381.282115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.282115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.332018 (E_RNA) where: Base-Base interactions energy: -257.531 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.688 local terms energy: -123.112712 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -357.887555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.887555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.757563 (E_RNA) where: Base-Base interactions energy: -244.402 where: short stacking energy: -104.226 Base-Backbone interact. energy: -0.175 local terms energy: -114.180586 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -32.265 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: 372 Temperature: 1.150000 Total energy: -360.901998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.901998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.928068 (E_RNA) where: Base-Base interactions energy: -245.111 where: short stacking energy: -104.820 Base-Backbone interact. energy: -0.286 local terms energy: -115.530889 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -342.674468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.674468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.126946 (E_RNA) where: Base-Base interactions energy: -227.203 where: short stacking energy: -101.612 Base-Backbone interact. energy: -0.020 local terms energy: -115.904575 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -350.012325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.012325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.421130 (E_RNA) where: Base-Base interactions energy: -239.036 where: short stacking energy: -100.577 Base-Backbone interact. energy: 0.759 local terms energy: -112.144031 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -338.453430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.453430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.811214 (E_RNA) where: Base-Base interactions energy: -231.042 where: short stacking energy: -101.733 Base-Backbone interact. energy: -0.621 local terms energy: -107.148060 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -33.840 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: 372 Temperature: 1.350000 Total energy: -329.131769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.131769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.379121 (E_RNA) where: Base-Base interactions energy: -227.856 where: short stacking energy: -101.037 Base-Backbone interact. energy: -0.003 local terms energy: -101.520374 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -392.721105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.721105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.865022 (E_RNA) where: Base-Base interactions energy: -267.623 where: short stacking energy: -121.424 Base-Backbone interact. energy: -0.280 local terms energy: -124.962267 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -38.076 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -389.860169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.860169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.069519 (E_RNA) where: Base-Base interactions energy: -265.874 where: short stacking energy: -127.027 Base-Backbone interact. energy: -0.775 local terms energy: -123.420963 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -378.646958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.646958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.646958 (E_RNA) where: Base-Base interactions energy: -255.919 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.328 local terms energy: -122.399824 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -374.926103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.926103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.206481 (E_RNA) where: Base-Base interactions energy: -258.002 where: short stacking energy: -108.901 Base-Backbone interact. energy: -0.026 local terms energy: -117.178823 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -32.067 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -357.339893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.339893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.906305 (E_RNA) where: Base-Base interactions energy: -239.392 where: short stacking energy: -106.180 Base-Backbone interact. energy: -0.001 local terms energy: -118.513396 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -36.794 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: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -356.673770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.673770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.220805 (E_RNA) where: Base-Base interactions energy: -240.725 where: short stacking energy: -114.384 Base-Backbone interact. energy: -0.058 local terms energy: -116.437747 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -346.319644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.319644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.892631 (E_RNA) where: Base-Base interactions energy: -234.694 where: short stacking energy: -108.808 Base-Backbone interact. energy: -0.043 local terms energy: -112.156530 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -35.311 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: 373 Temperature: 1.250000 Total energy: -344.615082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.615082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.717130 (E_RNA) where: Base-Base interactions energy: -234.324 where: short stacking energy: -103.195 Base-Backbone interact. energy: 0.168 local terms energy: -110.561507 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -325.080568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.080568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.735324 (E_RNA) where: Base-Base interactions energy: -221.960 where: short stacking energy: -93.213 Base-Backbone interact. energy: -0.475 local terms energy: -103.300765 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -319.730575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.730575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.930289 (E_RNA) where: Base-Base interactions energy: -224.273 where: short stacking energy: -99.436 Base-Backbone interact. energy: -0.410 local terms energy: -95.246577 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -29.005 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: 374 Temperature: 0.900000 Total energy: -393.110998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.110998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.145978 (E_RNA) where: Base-Base interactions energy: -274.325 where: short stacking energy: -120.963 Base-Backbone interact. energy: 0.617 local terms energy: -119.438218 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -384.751477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.751477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.906787 (E_RNA) where: Base-Base interactions energy: -266.111 where: short stacking energy: -112.186 Base-Backbone interact. energy: -0.000 local terms energy: -118.795086 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -373.392346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.392346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.687325 (E_RNA) where: Base-Base interactions energy: -267.275 where: short stacking energy: -120.368 Base-Backbone interact. energy: -0.050 local terms energy: -106.363165 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -34.568 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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -371.374217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.374217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.597769 (E_RNA) where: Base-Base interactions energy: -252.946 where: short stacking energy: -107.640 Base-Backbone interact. energy: -0.678 local terms energy: -117.974420 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -35.151 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: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -366.608306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.608306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.160951 (E_RNA) where: Base-Base interactions energy: -251.534 where: short stacking energy: -114.193 Base-Backbone interact. energy: -0.001 local terms energy: -115.625327 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -34.842 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: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -350.239017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.239017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.341308 (E_RNA) where: Base-Base interactions energy: -239.560 where: short stacking energy: -102.536 Base-Backbone interact. energy: -0.002 local terms energy: -110.779409 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -36.966 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: 374 Temperature: 1.200000 Total energy: -351.071560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.071560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.312527 (E_RNA) where: Base-Base interactions energy: -233.207 where: short stacking energy: -102.801 Base-Backbone interact. energy: -0.364 local terms energy: -117.742481 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -342.372948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.372948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.485512 (E_RNA) where: Base-Base interactions energy: -244.710 where: short stacking energy: -108.720 Base-Backbone interact. energy: -0.082 local terms energy: -97.692911 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -341.114446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.114446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.463774 (E_RNA) where: Base-Base interactions energy: -240.770 where: short stacking energy: -105.012 Base-Backbone interact. energy: -0.008 local terms energy: -100.686293 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -32.475 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: 374 Temperature: 1.350000 Total energy: -308.501886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.501886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.140071 (E_RNA) where: Base-Base interactions energy: -204.450 where: short stacking energy: -93.861 Base-Backbone interact. energy: -0.621 local terms energy: -104.068990 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -390.507289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.507289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.653682 (E_RNA) where: Base-Base interactions energy: -260.231 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.000 local terms energy: -130.422758 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -35.467 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: 375 Temperature: 0.950000 Total energy: -384.570587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.570587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.679133 (E_RNA) where: Base-Base interactions energy: -253.663 where: short stacking energy: -115.888 Base-Backbone interact. energy: -0.004 local terms energy: -131.012258 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -373.311578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.311578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.371270 (E_RNA) where: Base-Base interactions energy: -246.411 where: short stacking energy: -109.445 Base-Backbone interact. energy: 0.717 local terms energy: -127.677406 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -380.683812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.683812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.691051 (E_RNA) where: Base-Base interactions energy: -259.215 where: short stacking energy: -114.695 Base-Backbone interact. energy: -0.620 local terms energy: -120.855676 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -34.054 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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -359.756614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.756614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.083180 (E_RNA) where: Base-Base interactions energy: -248.953 where: short stacking energy: -101.860 Base-Backbone interact. energy: -0.431 local terms energy: -110.699016 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -31.005 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: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -361.240466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.240466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.654490 (E_RNA) where: Base-Base interactions energy: -253.599 where: short stacking energy: -114.580 Base-Backbone interact. energy: -0.005 local terms energy: -108.049957 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -30.340 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: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -371.100802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.100802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.301939 (E_RNA) where: Base-Base interactions energy: -249.152 where: short stacking energy: -117.165 Base-Backbone interact. energy: -0.021 local terms energy: -122.129046 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -338.972560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.972560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.751385 (E_RNA) where: Base-Base interactions energy: -224.683 where: short stacking energy: -105.801 Base-Backbone interact. energy: -0.650 local terms energy: -114.417665 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -339.551823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.551823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.829434 (E_RNA) where: Base-Base interactions energy: -240.289 where: short stacking energy: -107.887 Base-Backbone interact. energy: -0.013 local terms energy: -99.527143 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -280.302043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.302043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.548156 (E_RNA) where: Base-Base interactions energy: -200.569 where: short stacking energy: -79.770 Base-Backbone interact. energy: -0.699 local terms energy: -79.279888 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -397.897644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.897644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.000193 (E_RNA) where: Base-Base interactions energy: -267.038 where: short stacking energy: -117.082 Base-Backbone interact. energy: -0.006 local terms energy: -130.956186 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -382.157969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.157969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.235105 (E_RNA) where: Base-Base interactions energy: -262.715 where: short stacking energy: -113.358 Base-Backbone interact. energy: -0.034 local terms energy: -119.486770 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -35.087 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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -377.164020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.164020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.238354 (E_RNA) where: Base-Base interactions energy: -255.769 where: short stacking energy: -106.165 Base-Backbone interact. energy: -0.589 local terms energy: -120.879600 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -37.386 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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -377.070728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.070728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.335341 (E_RNA) where: Base-Base interactions energy: -258.637 where: short stacking energy: -121.697 Base-Backbone interact. energy: -0.003 local terms energy: -118.695290 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -36.975 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: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -357.597214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.597214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.699694 (E_RNA) where: Base-Base interactions energy: -247.533 where: short stacking energy: -108.662 Base-Backbone interact. energy: -0.254 local terms energy: -109.913141 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -33.068 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -347.313819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.313819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.840438 (E_RNA) where: Base-Base interactions energy: -235.681 where: short stacking energy: -102.379 Base-Backbone interact. energy: -0.137 local terms energy: -112.021816 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -31.238 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: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -355.341304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.341304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.685944 (E_RNA) where: Base-Base interactions energy: -250.127 where: short stacking energy: -114.264 Base-Backbone interact. energy: -1.022 local terms energy: -104.536915 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -340.423858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.423858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.862257 (E_RNA) where: Base-Base interactions energy: -235.571 where: short stacking energy: -104.098 Base-Backbone interact. energy: -0.475 local terms energy: -104.816331 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -32.105 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: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -334.666968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.666968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.871794 (E_RNA) where: Base-Base interactions energy: -227.481 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.303 local terms energy: -107.088090 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -28.201 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: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -324.503343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.503343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.892471 (E_RNA) where: Base-Base interactions energy: -227.450 where: short stacking energy: -89.956 Base-Backbone interact. energy: -0.012 local terms energy: -97.430668 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -30.465 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: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -387.246553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.246553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.435443 (E_RNA) where: Base-Base interactions energy: -266.910 where: short stacking energy: -112.913 Base-Backbone interact. energy: -0.125 local terms energy: -120.399910 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -393.021062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.021062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.358007 (E_RNA) where: Base-Base interactions energy: -273.803 where: short stacking energy: -115.650 Base-Backbone interact. energy: -1.281 local terms energy: -118.273387 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -37.093 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: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -376.211363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.211363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.794893 (E_RNA) where: Base-Base interactions energy: -248.851 where: short stacking energy: -111.460 Base-Backbone interact. energy: -0.318 local terms energy: -127.625527 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -362.073721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.073721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.640258 (E_RNA) where: Base-Base interactions energy: -244.279 where: short stacking energy: -108.411 Base-Backbone interact. energy: -0.679 local terms energy: -117.681887 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -31.076 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: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -363.864629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.864629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.293804 (E_RNA) where: Base-Base interactions energy: -251.497 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.039 local terms energy: -112.757020 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -33.229 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: 377 Temperature: 1.150000 Total energy: -363.415740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.415740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.781311 (E_RNA) where: Base-Base interactions energy: -252.791 where: short stacking energy: -113.284 Base-Backbone interact. energy: -0.003 local terms energy: -110.987073 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -363.176080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.176080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.400069 (E_RNA) where: Base-Base interactions energy: -244.725 where: short stacking energy: -106.696 Base-Backbone interact. energy: -0.037 local terms energy: -118.637971 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -34.625 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -342.559207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.559207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.932677 (E_RNA) where: Base-Base interactions energy: -230.855 where: short stacking energy: -98.448 Base-Backbone interact. energy: -0.440 local terms energy: -111.638076 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -33.546 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: 377 Temperature: 1.300000 Total energy: -324.761073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.761073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.829765 (E_RNA) where: Base-Base interactions energy: -225.946 where: short stacking energy: -97.464 Base-Backbone interact. energy: -0.097 local terms energy: -98.786939 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -27.107 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: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -280.942395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.942395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.775759 (E_RNA) where: Base-Base interactions energy: -180.337 where: short stacking energy: -77.566 Base-Backbone interact. energy: -0.197 local terms energy: -103.241652 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -391.600566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.600566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.136163 (E_RNA) where: Base-Base interactions energy: -261.447 where: short stacking energy: -130.785 Base-Backbone interact. energy: -0.517 local terms energy: -130.172146 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -36.220 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: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -376.503398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.503398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.600671 (E_RNA) where: Base-Base interactions energy: -252.000 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.143 local terms energy: -124.457178 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -33.500 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: 378 Temperature: 1.000000 Total energy: -381.817407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.817407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.998450 (E_RNA) where: Base-Base interactions energy: -255.286 where: short stacking energy: -112.652 Base-Backbone interact. energy: -0.840 local terms energy: -125.872400 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -35.646 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: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -373.902022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.902022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.351646 (E_RNA) where: Base-Base interactions energy: -258.374 where: short stacking energy: -112.343 Base-Backbone interact. energy: -0.486 local terms energy: -115.492313 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -30.675 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: 378 Temperature: 1.100000 Total energy: -355.418506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.418506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.641336 (E_RNA) where: Base-Base interactions energy: -236.778 where: short stacking energy: -103.350 Base-Backbone interact. energy: -0.879 local terms energy: -117.984417 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -355.854301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.854301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.338031 (E_RNA) where: Base-Base interactions energy: -243.480 where: short stacking energy: -106.216 Base-Backbone interact. energy: 1.307 local terms energy: -114.164777 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -31.293 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: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -347.267255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.267255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.984140 (E_RNA) where: Base-Base interactions energy: -242.933 where: short stacking energy: -111.392 Base-Backbone interact. energy: -0.037 local terms energy: -105.014427 where: bonds (distance) C4'-P energy: -11.305 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -340.033044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.033044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.790411 (E_RNA) where: Base-Base interactions energy: -234.687 where: short stacking energy: -104.656 Base-Backbone interact. energy: -0.004 local terms energy: -106.099485 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -347.532876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.532876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.555942 (E_RNA) where: Base-Base interactions energy: -235.851 where: short stacking energy: -103.345 Base-Backbone interact. energy: -0.001 local terms energy: -111.704171 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -33.325 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: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -287.703542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.703542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.983026 (E_RNA) where: Base-Base interactions energy: -210.038 where: short stacking energy: -83.723 Base-Backbone interact. energy: -0.687 local terms energy: -77.257424 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -28.196 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: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -390.301988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.301988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.729858 (E_RNA) where: Base-Base interactions energy: -262.853 where: short stacking energy: -116.826 Base-Backbone interact. energy: -1.309 local terms energy: -126.567920 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -385.657646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.657646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.819630 (E_RNA) where: Base-Base interactions energy: -256.695 where: short stacking energy: -113.970 Base-Backbone interact. energy: -0.456 local terms energy: -128.668691 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -364.189474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.189474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.302528 (E_RNA) where: Base-Base interactions energy: -247.509 where: short stacking energy: -108.014 Base-Backbone interact. energy: -0.877 local terms energy: -115.916642 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -372.576015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.576015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.721127 (E_RNA) where: Base-Base interactions energy: -254.499 where: short stacking energy: -113.444 Base-Backbone interact. energy: -0.011 local terms energy: -118.211454 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -35.124 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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -370.493882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.493882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.885667 (E_RNA) where: Base-Base interactions energy: -246.618 where: short stacking energy: -110.293 Base-Backbone interact. energy: -0.000 local terms energy: -124.267087 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -35.002 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: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -360.545991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.545991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.737999 (E_RNA) where: Base-Base interactions energy: -240.219 where: short stacking energy: -106.675 Base-Backbone interact. energy: -0.093 local terms energy: -120.425742 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -357.283062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.283062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.567307 (E_RNA) where: Base-Base interactions energy: -239.515 where: short stacking energy: -102.342 Base-Backbone interact. energy: -0.416 local terms energy: -117.636942 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -355.250706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.250706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.363445 (E_RNA) where: Base-Base interactions energy: -243.155 where: short stacking energy: -102.932 Base-Backbone interact. energy: -0.120 local terms energy: -112.087726 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -332.855894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.855894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.061346 (E_RNA) where: Base-Base interactions energy: -222.730 where: short stacking energy: -100.490 Base-Backbone interact. energy: -0.004 local terms energy: -110.327071 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -31.407 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: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -300.958844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.958844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.509046 (E_RNA) where: Base-Base interactions energy: -201.734 where: short stacking energy: -80.788 Base-Backbone interact. energy: -0.114 local terms energy: -99.660340 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -395.367198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.367198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.621093 (E_RNA) where: Base-Base interactions energy: -265.748 where: short stacking energy: -116.129 Base-Backbone interact. energy: -0.677 local terms energy: -129.195683 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -379.342126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.342126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.554670 (E_RNA) where: Base-Base interactions energy: -260.218 where: short stacking energy: -110.116 Base-Backbone interact. energy: -0.316 local terms energy: -119.020562 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -31.890 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: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -377.553391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.553391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.650782 (E_RNA) where: Base-Base interactions energy: -255.359 where: short stacking energy: -114.030 Base-Backbone interact. energy: -1.116 local terms energy: -121.175395 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -36.509 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: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -371.212414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.212414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.376088 (E_RNA) where: Base-Base interactions energy: -252.810 where: short stacking energy: -116.170 Base-Backbone interact. energy: -0.005 local terms energy: -118.561474 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -369.667779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.667779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.715122 (E_RNA) where: Base-Base interactions energy: -254.338 where: short stacking energy: -117.509 Base-Backbone interact. energy: -0.464 local terms energy: -114.913422 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -360.509282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.509282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.764459 (E_RNA) where: Base-Base interactions energy: -245.567 where: short stacking energy: -106.325 Base-Backbone interact. energy: -0.199 local terms energy: -114.998458 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -33.466 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: 380 Temperature: 1.200000 Total energy: -341.127538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.127538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.859817 (E_RNA) where: Base-Base interactions energy: -231.000 where: short stacking energy: -108.535 Base-Backbone interact. energy: -0.505 local terms energy: -110.354514 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -339.669544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.669544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.836251 (E_RNA) where: Base-Base interactions energy: -228.294 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.028 local terms energy: -111.514095 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -331.645455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.645455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.003206 (E_RNA) where: Base-Base interactions energy: -218.922 where: short stacking energy: -97.725 Base-Backbone interact. energy: -0.005 local terms energy: -113.076157 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -31.014 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: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -329.517859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.517859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.417137 (E_RNA) where: Base-Base interactions energy: -225.831 where: short stacking energy: -101.288 Base-Backbone interact. energy: -0.085 local terms energy: -104.500780 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -395.660768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.660768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.676349 (E_RNA) where: Base-Base interactions energy: -270.965 where: short stacking energy: -120.703 Base-Backbone interact. energy: -0.490 local terms energy: -124.221646 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -379.948618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.948618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.226911 (E_RNA) where: Base-Base interactions energy: -247.631 where: short stacking energy: -112.133 Base-Backbone interact. energy: -0.043 local terms energy: -132.553147 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -388.205126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.205126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.336268 (E_RNA) where: Base-Base interactions energy: -259.719 where: short stacking energy: -115.353 Base-Backbone interact. energy: 0.263 local terms energy: -128.880101 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -371.206000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.206000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.844247 (E_RNA) where: Base-Base interactions energy: -259.032 where: short stacking energy: -111.238 Base-Backbone interact. energy: 0.384 local terms energy: -113.196348 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -360.769865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.769865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.880993 (E_RNA) where: Base-Base interactions energy: -245.785 where: short stacking energy: -108.055 Base-Backbone interact. energy: -0.037 local terms energy: -115.058967 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -357.557399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.557399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.850392 (E_RNA) where: Base-Base interactions energy: -254.827 where: short stacking energy: -109.778 Base-Backbone interact. energy: -0.609 local terms energy: -102.414215 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -339.393285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.393285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.719847 (E_RNA) where: Base-Base interactions energy: -233.856 where: short stacking energy: -101.374 Base-Backbone interact. energy: -0.693 local terms energy: -105.171148 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -29.240 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -320.575826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.575826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.044981 (E_RNA) where: Base-Base interactions energy: -221.688 where: short stacking energy: -96.535 Base-Backbone interact. energy: -0.095 local terms energy: -99.262292 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -318.319075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.319075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.134152 (E_RNA) where: Base-Base interactions energy: -212.362 where: short stacking energy: -94.419 Base-Backbone interact. energy: -0.357 local terms energy: -106.415519 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -334.490466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.490466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.490466 (E_RNA) where: Base-Base interactions energy: -237.071 where: short stacking energy: -103.591 Base-Backbone interact. energy: -0.115 local terms energy: -97.304495 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -29.669 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: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -400.094357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.094357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.386965 (E_RNA) where: Base-Base interactions energy: -269.098 where: short stacking energy: -124.783 Base-Backbone interact. energy: -1.066 local terms energy: -130.223820 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -38.687 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: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -377.614941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.614941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.635067 (E_RNA) where: Base-Base interactions energy: -261.099 where: short stacking energy: -115.799 Base-Backbone interact. energy: -0.280 local terms energy: -116.256530 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -378.575673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.575673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.044252 (E_RNA) where: Base-Base interactions energy: -261.945 where: short stacking energy: -112.796 Base-Backbone interact. energy: -0.522 local terms energy: -116.578034 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -379.362500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.362500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.424152 (E_RNA) where: Base-Base interactions energy: -257.620 where: short stacking energy: -114.988 Base-Backbone interact. energy: -0.081 local terms energy: -121.722787 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -358.904313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.904313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.116559 (E_RNA) where: Base-Base interactions energy: -245.126 where: short stacking energy: -107.465 Base-Backbone interact. energy: -0.119 local terms energy: -113.871040 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -364.097514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.097514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.637493 (E_RNA) where: Base-Base interactions energy: -245.222 where: short stacking energy: -104.090 Base-Backbone interact. energy: -0.003 local terms energy: -119.412627 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -34.051 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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -318.323723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.323723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.927897 (E_RNA) where: Base-Base interactions energy: -212.744 where: short stacking energy: -86.442 Base-Backbone interact. energy: -0.026 local terms energy: -106.158120 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -30.818 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: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -337.856962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.856962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.222094 (E_RNA) where: Base-Base interactions energy: -240.805 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.181 local terms energy: -97.236142 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -346.105874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.105874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.209451 (E_RNA) where: Base-Base interactions energy: -236.951 where: short stacking energy: -98.050 Base-Backbone interact. energy: -0.753 local terms energy: -108.504694 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -35.120 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: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -319.766079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.766079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.212364 (E_RNA) where: Base-Base interactions energy: -228.464 where: short stacking energy: -92.237 Base-Backbone interact. energy: -1.235 local terms energy: -90.512822 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: -25.333 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -383.104328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.104328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.241442 (E_RNA) where: Base-Base interactions energy: -260.087 where: short stacking energy: -116.980 Base-Backbone interact. energy: -0.546 local terms energy: -122.608848 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -381.509267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.509267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.939513 (E_RNA) where: Base-Base interactions energy: -256.667 where: short stacking energy: -111.346 Base-Backbone interact. energy: -0.614 local terms energy: -124.658632 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -34.812 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: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -372.831876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.831876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.096202 (E_RNA) where: Base-Base interactions energy: -252.360 where: short stacking energy: -110.863 Base-Backbone interact. energy: 0.224 local terms energy: -120.960540 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -31.234 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: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -383.399331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.399331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.537565 (E_RNA) where: Base-Base interactions energy: -255.503 where: short stacking energy: -114.038 Base-Backbone interact. energy: -0.021 local terms energy: -128.013387 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -355.024692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.024692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.497611 (E_RNA) where: Base-Base interactions energy: -242.225 where: short stacking energy: -111.067 Base-Backbone interact. energy: -0.727 local terms energy: -112.545173 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -363.276019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.276019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.688590 (E_RNA) where: Base-Base interactions energy: -247.239 where: short stacking energy: -105.518 Base-Backbone interact. energy: -0.331 local terms energy: -116.118667 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -364.965548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.965548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.261891 (E_RNA) where: Base-Base interactions energy: -252.397 where: short stacking energy: -115.910 Base-Backbone interact. energy: -0.400 local terms energy: -112.464289 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -37.138 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: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -358.683370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.683370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.041731 (E_RNA) where: Base-Base interactions energy: -251.710 where: short stacking energy: -108.071 Base-Backbone interact. energy: 0.508 local terms energy: -107.840030 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -35.457 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: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -338.704447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.704447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.193377 (E_RNA) where: Base-Base interactions energy: -239.946 where: short stacking energy: -106.764 Base-Backbone interact. energy: -0.135 local terms energy: -99.112536 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -313.937630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.937630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.113606 (E_RNA) where: Base-Base interactions energy: -215.261 where: short stacking energy: -91.224 Base-Backbone interact. energy: -0.033 local terms energy: -98.820049 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -388.334181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.334181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.546886 (E_RNA) where: Base-Base interactions energy: -262.384 where: short stacking energy: -117.954 Base-Backbone interact. energy: -0.221 local terms energy: -125.942464 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -378.979339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.979339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.283847 (E_RNA) where: Base-Base interactions energy: -259.530 where: short stacking energy: -119.148 Base-Backbone interact. energy: -0.328 local terms energy: -119.425889 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -32.395 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: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -376.938314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.938314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.243935 (E_RNA) where: Base-Base interactions energy: -252.463 where: short stacking energy: -107.753 Base-Backbone interact. energy: -0.043 local terms energy: -124.738743 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -377.081815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.081815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.163676 (E_RNA) where: Base-Base interactions energy: -255.230 where: short stacking energy: -110.255 Base-Backbone interact. energy: -0.015 local terms energy: -121.919174 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -364.699844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.699844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.139269 (E_RNA) where: Base-Base interactions energy: -245.526 where: short stacking energy: -107.898 Base-Backbone interact. energy: -0.035 local terms energy: -119.578453 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -34.021 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: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -361.551939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.551939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.894319 (E_RNA) where: Base-Base interactions energy: -251.862 where: short stacking energy: -107.504 Base-Backbone interact. energy: -0.200 local terms energy: -109.831563 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -29.523 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: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -345.364083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.364083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.381578 (E_RNA) where: Base-Base interactions energy: -238.438 where: short stacking energy: -111.565 Base-Backbone interact. energy: -0.625 local terms energy: -106.318928 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -33.241 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: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -342.683023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.683023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.756677 (E_RNA) where: Base-Base interactions energy: -239.909 where: short stacking energy: -98.842 Base-Backbone interact. energy: 0.634 local terms energy: -103.481755 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -335.602297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.602297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.836737 (E_RNA) where: Base-Base interactions energy: -224.611 where: short stacking energy: -101.512 Base-Backbone interact. energy: -0.081 local terms energy: -111.145163 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -31.726 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: 384 Temperature: 1.350000 Total energy: -275.379905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.379905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.028955 (E_RNA) where: Base-Base interactions energy: -185.102 where: short stacking energy: -69.586 Base-Backbone interact. energy: -0.874 local terms energy: -91.052727 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -379.298404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.298404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.462891 (E_RNA) where: Base-Base interactions energy: -260.831 where: short stacking energy: -115.766 Base-Backbone interact. energy: -0.998 local terms energy: -117.633547 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -389.930611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.930611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.131575 (E_RNA) where: Base-Base interactions energy: -256.608 where: short stacking energy: -113.805 Base-Backbone interact. energy: -0.050 local terms energy: -133.472986 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -36.334 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -379.706296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.706296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.059421 (E_RNA) where: Base-Base interactions energy: -259.933 where: short stacking energy: -118.539 Base-Backbone interact. energy: -0.596 local terms energy: -119.530655 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -36.646 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: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -364.937644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.937644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.500906 (E_RNA) where: Base-Base interactions energy: -243.899 where: short stacking energy: -102.700 Base-Backbone interact. energy: -0.114 local terms energy: -121.488128 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -32.431 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -352.957807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.957807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.056249 (E_RNA) where: Base-Base interactions energy: -249.389 where: short stacking energy: -97.659 Base-Backbone interact. energy: -0.928 local terms energy: -102.738589 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -361.428002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.428002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.536349 (E_RNA) where: Base-Base interactions energy: -251.849 where: short stacking energy: -112.565 Base-Backbone interact. energy: -0.012 local terms energy: -109.675370 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -356.084112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.084112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.295125 (E_RNA) where: Base-Base interactions energy: -234.951 where: short stacking energy: -105.386 Base-Backbone interact. energy: -0.297 local terms energy: -121.046488 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -29.202 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: 385 Temperature: 1.250000 Total energy: -347.323903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.323903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.135246 (E_RNA) where: Base-Base interactions energy: -234.638 where: short stacking energy: -98.446 Base-Backbone interact. energy: -0.416 local terms energy: -113.081575 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -336.382601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.382601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.787238 (E_RNA) where: Base-Base interactions energy: -226.538 where: short stacking energy: -100.354 Base-Backbone interact. energy: -0.438 local terms energy: -109.811504 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -33.325 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -318.859417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.859417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.346539 (E_RNA) where: Base-Base interactions energy: -210.224 where: short stacking energy: -94.732 Base-Backbone interact. energy: -0.002 local terms energy: -109.120502 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -395.780543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.780543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.089832 (E_RNA) where: Base-Base interactions energy: -263.737 where: short stacking energy: -121.002 Base-Backbone interact. energy: -0.092 local terms energy: -132.261008 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -389.049558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.049558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.170405 (E_RNA) where: Base-Base interactions energy: -257.213 where: short stacking energy: -115.076 Base-Backbone interact. energy: -0.068 local terms energy: -131.889743 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -376.018727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.018727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.256135 (E_RNA) where: Base-Base interactions energy: -252.284 where: short stacking energy: -113.041 Base-Backbone interact. energy: -0.292 local terms energy: -123.680853 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -377.466029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.466029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.084160 (E_RNA) where: Base-Base interactions energy: -252.824 where: short stacking energy: -122.601 Base-Backbone interact. energy: -2.535 local terms energy: -122.725372 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -38.099 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: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -366.365851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.365851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.018831 (E_RNA) where: Base-Base interactions energy: -255.656 where: short stacking energy: -108.370 Base-Backbone interact. energy: -0.010 local terms energy: -111.352913 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -363.191803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.191803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.367356 (E_RNA) where: Base-Base interactions energy: -245.145 where: short stacking energy: -108.004 Base-Backbone interact. energy: -0.919 local terms energy: -117.303464 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -30.902 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: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -340.046443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.046443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.202216 (E_RNA) where: Base-Base interactions energy: -228.274 where: short stacking energy: -94.378 Base-Backbone interact. energy: -0.024 local terms energy: -111.904937 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -33.273 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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -353.534593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.534593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.872105 (E_RNA) where: Base-Base interactions energy: -240.668 where: short stacking energy: -102.142 Base-Backbone interact. energy: -0.028 local terms energy: -113.175537 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -31.633 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: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -324.234670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.234670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.372175 (E_RNA) where: Base-Base interactions energy: -224.612 where: short stacking energy: -102.326 Base-Backbone interact. energy: -0.098 local terms energy: -99.661547 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -32.089 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: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -325.010655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.010655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.465259 (E_RNA) where: Base-Base interactions energy: -220.479 where: short stacking energy: -96.757 Base-Backbone interact. energy: -0.755 local terms energy: -104.230901 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -404.646409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.646409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.757916 (E_RNA) where: Base-Base interactions energy: -273.476 where: short stacking energy: -116.621 Base-Backbone interact. energy: -0.413 local terms energy: -130.868495 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -385.883901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.883901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.946726 (E_RNA) where: Base-Base interactions energy: -263.545 where: short stacking energy: -106.844 Base-Backbone interact. energy: -0.052 local terms energy: -122.349078 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -380.767489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.767489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.925266 (E_RNA) where: Base-Base interactions energy: -255.201 where: short stacking energy: -114.434 Base-Backbone interact. energy: -0.006 local terms energy: -125.718849 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -36.849 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: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -364.202781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.202781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.643777 (E_RNA) where: Base-Base interactions energy: -247.894 where: short stacking energy: -115.791 Base-Backbone interact. energy: -0.003 local terms energy: -116.746064 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -363.324438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.324438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.495877 (E_RNA) where: Base-Base interactions energy: -244.398 where: short stacking energy: -110.617 Base-Backbone interact. energy: -0.199 local terms energy: -118.899029 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -344.609802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.609802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.299350 (E_RNA) where: Base-Base interactions energy: -233.141 where: short stacking energy: -108.471 Base-Backbone interact. energy: -0.404 local terms energy: -111.754252 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -35.639 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: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -353.679993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.679993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.702332 (E_RNA) where: Base-Base interactions energy: -245.246 where: short stacking energy: -103.648 Base-Backbone interact. energy: -0.053 local terms energy: -108.402995 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -320.337882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.337882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.538202 (E_RNA) where: Base-Base interactions energy: -215.664 where: short stacking energy: -87.064 Base-Backbone interact. energy: -0.095 local terms energy: -104.778893 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -331.527733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.527733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.829377 (E_RNA) where: Base-Base interactions energy: -225.473 where: short stacking energy: -96.585 Base-Backbone interact. energy: -0.064 local terms energy: -106.293238 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -27.031 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: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -308.181160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.181160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.434575 (E_RNA) where: Base-Base interactions energy: -206.371 where: short stacking energy: -90.128 Base-Backbone interact. energy: 0.928 local terms energy: -103.990828 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -397.251994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.251994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.443033 (E_RNA) where: Base-Base interactions energy: -266.477 where: short stacking energy: -124.543 Base-Backbone interact. energy: -0.020 local terms energy: -130.945966 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -36.475 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: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -387.993388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.993388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.066283 (E_RNA) where: Base-Base interactions energy: -264.940 where: short stacking energy: -116.836 Base-Backbone interact. energy: -0.001 local terms energy: -123.124660 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -375.429693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.429693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.625290 (E_RNA) where: Base-Base interactions energy: -252.727 where: short stacking energy: -117.905 Base-Backbone interact. energy: 1.385 local terms energy: -124.283008 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -363.753054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.753054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.024205 (E_RNA) where: Base-Base interactions energy: -242.687 where: short stacking energy: -106.050 Base-Backbone interact. energy: -0.607 local terms energy: -120.730470 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -367.185263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.185263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.748895 (E_RNA) where: Base-Base interactions energy: -248.542 where: short stacking energy: -115.819 Base-Backbone interact. energy: -0.003 local terms energy: -119.203509 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -36.031 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: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -350.999310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.999310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.115202 (E_RNA) where: Base-Base interactions energy: -242.705 where: short stacking energy: -100.029 Base-Backbone interact. energy: -0.009 local terms energy: -108.401034 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -34.010 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: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -352.318568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.318568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.376805 (E_RNA) where: Base-Base interactions energy: -240.325 where: short stacking energy: -108.821 Base-Backbone interact. energy: -0.198 local terms energy: -111.854508 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -302.906497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.906497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.272158 (E_RNA) where: Base-Base interactions energy: -207.713 where: short stacking energy: -93.179 Base-Backbone interact. energy: 0.289 local terms energy: -97.848220 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -328.632460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.632460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.979197 (E_RNA) where: Base-Base interactions energy: -230.434 where: short stacking energy: -99.160 Base-Backbone interact. energy: -0.109 local terms energy: -98.436511 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -32.933 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: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -287.077778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.077778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.989781 (E_RNA) where: Base-Base interactions energy: -193.903 where: short stacking energy: -71.202 Base-Backbone interact. energy: -0.417 local terms energy: -93.669919 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -24.123 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: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -408.132989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.132989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.375086 (E_RNA) where: Base-Base interactions energy: -275.889 where: short stacking energy: -123.361 Base-Backbone interact. energy: -1.160 local terms energy: -131.326019 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -383.219277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.219277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.445468 (E_RNA) where: Base-Base interactions energy: -257.815 where: short stacking energy: -118.784 Base-Backbone interact. energy: -0.256 local terms energy: -125.374310 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -386.889934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.889934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.934711 (E_RNA) where: Base-Base interactions energy: -261.091 where: short stacking energy: -117.596 Base-Backbone interact. energy: -2.180 local terms energy: -123.664385 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -372.614188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.614188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.040836 (E_RNA) where: Base-Base interactions energy: -253.228 where: short stacking energy: -115.551 Base-Backbone interact. energy: -0.027 local terms energy: -119.786384 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -357.506543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.506543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.728088 (E_RNA) where: Base-Base interactions energy: -240.793 where: short stacking energy: -102.794 Base-Backbone interact. energy: -0.386 local terms energy: -116.548704 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -350.601727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.601727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.179689 (E_RNA) where: Base-Base interactions energy: -233.900 where: short stacking energy: -93.486 Base-Backbone interact. energy: -0.824 local terms energy: -116.456556 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -351.077507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.077507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.274977 (E_RNA) where: Base-Base interactions energy: -242.304 where: short stacking energy: -108.420 Base-Backbone interact. energy: -0.003 local terms energy: -108.967781 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -31.029 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: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -342.912038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.912038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.123929 (E_RNA) where: Base-Base interactions energy: -232.837 where: short stacking energy: -103.354 Base-Backbone interact. energy: -0.319 local terms energy: -109.968654 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -299.735578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.735578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.111649 (E_RNA) where: Base-Base interactions energy: -208.179 where: short stacking energy: -90.306 Base-Backbone interact. energy: -0.160 local terms energy: -94.773015 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -343.913127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.913127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.085888 (E_RNA) where: Base-Base interactions energy: -228.515 where: short stacking energy: -109.257 Base-Backbone interact. energy: -0.381 local terms energy: -115.189278 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -397.556961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.556961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.666507 (E_RNA) where: Base-Base interactions energy: -271.508 where: short stacking energy: -125.200 Base-Backbone interact. energy: -0.002 local terms energy: -126.156479 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -392.729835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.729835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.895561 (E_RNA) where: Base-Base interactions energy: -258.706 where: short stacking energy: -114.924 Base-Backbone interact. energy: -0.065 local terms energy: -134.125368 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -38.733 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: 390 Temperature: 1.000000 Total energy: -371.335144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.335144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.601978 (E_RNA) where: Base-Base interactions energy: -251.817 where: short stacking energy: -114.213 Base-Backbone interact. energy: -0.313 local terms energy: -119.471835 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -367.201713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.201713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.556043 (E_RNA) where: Base-Base interactions energy: -251.976 where: short stacking energy: -114.618 Base-Backbone interact. energy: -0.010 local terms energy: -115.570220 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -35.440 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: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -356.864977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.864977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.038240 (E_RNA) where: Base-Base interactions energy: -236.670 where: short stacking energy: -106.200 Base-Backbone interact. energy: -0.110 local terms energy: -120.258198 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -31.759 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: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -373.802153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.802153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.267261 (E_RNA) where: Base-Base interactions energy: -246.413 where: short stacking energy: -114.294 Base-Backbone interact. energy: -0.004 local terms energy: -127.849546 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -346.616441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.616441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.852691 (E_RNA) where: Base-Base interactions energy: -234.634 where: short stacking energy: -103.634 Base-Backbone interact. energy: -0.434 local terms energy: -111.784224 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -346.726805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.726805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.769206 (E_RNA) where: Base-Base interactions energy: -235.952 where: short stacking energy: -98.622 Base-Backbone interact. energy: -1.886 local terms energy: -108.930847 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -31.001 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: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -323.986088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.986088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.072932 (E_RNA) where: Base-Base interactions energy: -224.493 where: short stacking energy: -94.450 Base-Backbone interact. energy: -0.294 local terms energy: -99.286163 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -24.450 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: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -285.801312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.801312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.910348 (E_RNA) where: Base-Base interactions energy: -199.215 where: short stacking energy: -89.180 Base-Backbone interact. energy: -0.208 local terms energy: -89.488017 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 3.109 (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: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -393.159416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.159416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.238202 (E_RNA) where: Base-Base interactions energy: -265.164 where: short stacking energy: -123.114 Base-Backbone interact. energy: -0.032 local terms energy: -128.042075 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -40.275 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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -389.131374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.131374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.200654 (E_RNA) where: Base-Base interactions energy: -264.345 where: short stacking energy: -115.677 Base-Backbone interact. energy: -0.884 local terms energy: -123.971273 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -383.169428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.169428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.301257 (E_RNA) where: Base-Base interactions energy: -264.155 where: short stacking energy: -122.693 Base-Backbone interact. energy: -1.163 local terms energy: -117.983447 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -372.122999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.122999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.194001 (E_RNA) where: Base-Base interactions energy: -254.677 where: short stacking energy: -115.491 Base-Backbone interact. energy: -0.002 local terms energy: -117.515086 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -32.760 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: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -365.223249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.223249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.386016 (E_RNA) where: Base-Base interactions energy: -246.118 where: short stacking energy: -110.056 Base-Backbone interact. energy: -0.028 local terms energy: -119.240666 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -354.834833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.834833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.303807 (E_RNA) where: Base-Base interactions energy: -247.553 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.750 local terms energy: -107.001029 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -26.963 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: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -342.675573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.675573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.078864 (E_RNA) where: Base-Base interactions energy: -237.073 where: short stacking energy: -99.684 Base-Backbone interact. energy: 0.241 local terms energy: -106.246841 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -323.526284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.526284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.248673 (E_RNA) where: Base-Base interactions energy: -224.353 where: short stacking energy: -96.472 Base-Backbone interact. energy: -0.060 local terms energy: -99.835660 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -323.984652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.984652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.524746 (E_RNA) where: Base-Base interactions energy: -231.852 where: short stacking energy: -99.581 Base-Backbone interact. energy: -0.246 local terms energy: -92.427053 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -310.297979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.297979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.442583 (E_RNA) where: Base-Base interactions energy: -216.569 where: short stacking energy: -94.684 Base-Backbone interact. energy: -0.003 local terms energy: -93.871148 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -23.493 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: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -395.111609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.111609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.308161 (E_RNA) where: Base-Base interactions energy: -269.809 where: short stacking energy: -122.063 Base-Backbone interact. energy: -0.001 local terms energy: -125.498133 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -33.423 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: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -385.839963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.839963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.936858 (E_RNA) where: Base-Base interactions energy: -254.793 where: short stacking energy: -110.943 Base-Backbone interact. energy: -0.626 local terms energy: -130.517838 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -36.508 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: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -385.475471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.551357 (E_RNA) where: Base-Base interactions energy: -259.837 where: short stacking energy: -114.789 Base-Backbone interact. energy: -0.002 local terms energy: -125.712404 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -378.213580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.213580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.279234 (E_RNA) where: Base-Base interactions energy: -262.922 where: short stacking energy: -113.373 Base-Backbone interact. energy: -0.719 local terms energy: -114.638018 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -31.924 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -364.994972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.994972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.233696 (E_RNA) where: Base-Base interactions energy: -238.205 where: short stacking energy: -112.238 Base-Backbone interact. energy: -0.262 local terms energy: -126.766441 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -359.515797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.515797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.873044 (E_RNA) where: Base-Base interactions energy: -248.893 where: short stacking energy: -112.521 Base-Backbone interact. energy: 0.625 local terms energy: -111.604711 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -342.359079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.359079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.559047 (E_RNA) where: Base-Base interactions energy: -234.044 where: short stacking energy: -99.806 Base-Backbone interact. energy: -0.049 local terms energy: -108.465493 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -29.848 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: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -336.240903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.240903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.624082 (E_RNA) where: Base-Base interactions energy: -236.448 where: short stacking energy: -101.134 Base-Backbone interact. energy: 0.011 local terms energy: -100.187301 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -32.128 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: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -329.918103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.918103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.038498 (E_RNA) where: Base-Base interactions energy: -223.926 where: short stacking energy: -101.602 Base-Backbone interact. energy: 0.550 local terms energy: -107.662585 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -327.001819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.001819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.101608 (E_RNA) where: Base-Base interactions energy: -223.013 where: short stacking energy: -99.000 Base-Backbone interact. energy: -0.485 local terms energy: -103.603750 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -30.121 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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -395.231016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.231016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.394613 (E_RNA) where: Base-Base interactions energy: -271.547 where: short stacking energy: -122.276 Base-Backbone interact. energy: -0.157 local terms energy: -123.691404 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -384.327868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.327868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.674411 (E_RNA) where: Base-Base interactions energy: -260.483 where: short stacking energy: -110.455 Base-Backbone interact. energy: -0.003 local terms energy: -124.188157 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -35.490 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: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -369.824838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.824838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.169859 (E_RNA) where: Base-Base interactions energy: -248.674 where: short stacking energy: -110.560 Base-Backbone interact. energy: -0.642 local terms energy: -120.853899 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -37.090 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: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -372.129205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.129205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.540400 (E_RNA) where: Base-Base interactions energy: -257.967 where: short stacking energy: -110.749 Base-Backbone interact. energy: -0.003 local terms energy: -114.570857 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -33.096 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -372.130547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.130547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.528748 (E_RNA) where: Base-Base interactions energy: -253.724 where: short stacking energy: -112.530 Base-Backbone interact. energy: -0.049 local terms energy: -118.755851 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -32.067 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: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -360.906615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.906615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.979125 (E_RNA) where: Base-Base interactions energy: -253.139 where: short stacking energy: -111.776 Base-Backbone interact. energy: -0.024 local terms energy: -107.815701 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -34.784 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: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -346.487913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.487913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.598484 (E_RNA) where: Base-Base interactions energy: -235.025 where: short stacking energy: -105.841 Base-Backbone interact. energy: -0.198 local terms energy: -111.375715 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -31.932 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: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -338.457493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.457493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.846560 (E_RNA) where: Base-Base interactions energy: -233.931 where: short stacking energy: -101.805 Base-Backbone interact. energy: -0.561 local terms energy: -104.354347 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -341.462749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.462749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.848720 (E_RNA) where: Base-Base interactions energy: -227.046 where: short stacking energy: -108.130 Base-Backbone interact. energy: -0.052 local terms energy: -114.751278 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -31.750 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: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -322.080969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.080969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.250621 (E_RNA) where: Base-Base interactions energy: -217.452 where: short stacking energy: -92.744 Base-Backbone interact. energy: 0.336 local terms energy: -105.135403 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -32.104 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: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -386.790607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.790607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.976386 (E_RNA) where: Base-Base interactions energy: -255.349 where: short stacking energy: -116.722 Base-Backbone interact. energy: -1.206 local terms energy: -130.421214 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -397.669608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.669608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.748436 (E_RNA) where: Base-Base interactions energy: -269.226 where: short stacking energy: -128.891 Base-Backbone interact. energy: -0.293 local terms energy: -128.229537 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -35.301 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -384.797577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.797577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.018737 (E_RNA) where: Base-Base interactions energy: -254.580 where: short stacking energy: -121.944 Base-Backbone interact. energy: -0.084 local terms energy: -130.355101 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -357.900227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.900227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.091348 (E_RNA) where: Base-Base interactions energy: -246.796 where: short stacking energy: -118.468 Base-Backbone interact. energy: -0.023 local terms energy: -111.272328 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -34.694 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: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -366.934258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.934258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.047391 (E_RNA) where: Base-Base interactions energy: -253.770 where: short stacking energy: -107.491 Base-Backbone interact. energy: -0.341 local terms energy: -112.936853 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -362.815874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.815874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.130246 (E_RNA) where: Base-Base interactions energy: -248.020 where: short stacking energy: -110.354 Base-Backbone interact. energy: -1.854 local terms energy: -113.255909 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -339.903354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.903354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.027428 (E_RNA) where: Base-Base interactions energy: -235.679 where: short stacking energy: -100.768 Base-Backbone interact. energy: -0.568 local terms energy: -103.779940 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -30.062 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: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -336.695882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.695882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.194223 (E_RNA) where: Base-Base interactions energy: -236.916 where: short stacking energy: -105.772 Base-Backbone interact. energy: -0.004 local terms energy: -100.274070 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -34.379 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: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -355.889142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.889142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.197386 (E_RNA) where: Base-Base interactions energy: -247.634 where: short stacking energy: -111.103 Base-Backbone interact. energy: -0.035 local terms energy: -108.528206 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -308.193766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.193766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.380007 (E_RNA) where: Base-Base interactions energy: -207.671 where: short stacking energy: -89.192 Base-Backbone interact. energy: -0.739 local terms energy: -99.970278 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -21.545 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: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -390.184325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.184325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.308855 (E_RNA) where: Base-Base interactions energy: -259.920 where: short stacking energy: -115.330 Base-Backbone interact. energy: -0.091 local terms energy: -130.298193 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -386.351054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.351054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.397199 (E_RNA) where: Base-Base interactions energy: -257.761 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.030 local terms energy: -128.606107 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -38.184 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: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -383.564918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.564918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.805445 (E_RNA) where: Base-Base interactions energy: -262.181 where: short stacking energy: -116.325 Base-Backbone interact. energy: -0.042 local terms energy: -121.582263 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -376.204048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.204048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.508113 (E_RNA) where: Base-Base interactions energy: -255.493 where: short stacking energy: -108.254 Base-Backbone interact. energy: -0.022 local terms energy: -120.992771 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -34.202 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: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -365.802805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.802805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.025932 (E_RNA) where: Base-Base interactions energy: -242.229 where: short stacking energy: -112.028 Base-Backbone interact. energy: -0.567 local terms energy: -123.229505 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -356.230946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.230946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.584389 (E_RNA) where: Base-Base interactions energy: -242.641 where: short stacking energy: -113.115 Base-Backbone interact. energy: -0.096 local terms energy: -113.847248 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -349.417334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.417334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.487465 (E_RNA) where: Base-Base interactions energy: -238.636 where: short stacking energy: -103.293 Base-Backbone interact. energy: -0.003 local terms energy: -110.848016 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -28.187 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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -337.909640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.909640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.995692 (E_RNA) where: Base-Base interactions energy: -230.809 where: short stacking energy: -104.500 Base-Backbone interact. energy: -1.051 local terms energy: -106.135883 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -345.083416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.083416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.414955 (E_RNA) where: Base-Base interactions energy: -234.681 where: short stacking energy: -105.063 Base-Backbone interact. energy: -0.260 local terms energy: -110.473871 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -32.535 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: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -287.203505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.203505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.464215 (E_RNA) where: Base-Base interactions energy: -205.194 where: short stacking energy: -88.344 Base-Backbone interact. energy: -0.972 local terms energy: -82.298456 where: bonds (distance) C4'-P energy: -8.075 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -387.797825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.797825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.855280 (E_RNA) where: Base-Base interactions energy: -264.502 where: short stacking energy: -119.444 Base-Backbone interact. energy: -0.886 local terms energy: -122.466927 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -394.052046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.052046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.172217 (E_RNA) where: Base-Base interactions energy: -265.137 where: short stacking energy: -121.618 Base-Backbone interact. energy: -0.047 local terms energy: -128.987963 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -39.987 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: 396 Temperature: 1.000000 Total energy: -371.326283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.326283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.559984 (E_RNA) where: Base-Base interactions energy: -253.891 where: short stacking energy: -106.423 Base-Backbone interact. energy: -0.105 local terms energy: -117.564171 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -379.074023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.074023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.308183 (E_RNA) where: Base-Base interactions energy: -258.231 where: short stacking energy: -114.584 Base-Backbone interact. energy: -0.123 local terms energy: -120.954659 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -35.864 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: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -373.715875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.715875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.124968 (E_RNA) where: Base-Base interactions energy: -255.767 where: short stacking energy: -116.997 Base-Backbone interact. energy: -0.308 local terms energy: -118.049283 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -357.413544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.413544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.656062 (E_RNA) where: Base-Base interactions energy: -239.975 where: short stacking energy: -107.168 Base-Backbone interact. energy: -1.222 local terms energy: -116.458502 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -353.168006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.168006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.377037 (E_RNA) where: Base-Base interactions energy: -236.627 where: short stacking energy: -108.763 Base-Backbone interact. energy: -0.310 local terms energy: -116.439459 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -320.350831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.350831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.251234 (E_RNA) where: Base-Base interactions energy: -216.637 where: short stacking energy: -91.282 Base-Backbone interact. energy: 0.324 local terms energy: -104.938487 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -28.156 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: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -335.394159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.394159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.560096 (E_RNA) where: Base-Base interactions energy: -229.072 where: short stacking energy: -98.014 Base-Backbone interact. energy: -0.001 local terms energy: -106.487474 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -30.611 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: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -294.386978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.386978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.583767 (E_RNA) where: Base-Base interactions energy: -192.777 where: short stacking energy: -86.835 Base-Backbone interact. energy: -0.175 local terms energy: -102.632287 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -390.171099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.171099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.377177 (E_RNA) where: Base-Base interactions energy: -260.839 where: short stacking energy: -120.668 Base-Backbone interact. energy: -0.010 local terms energy: -129.528821 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -386.065362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.065362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.207558 (E_RNA) where: Base-Base interactions energy: -258.444 where: short stacking energy: -117.163 Base-Backbone interact. energy: -0.486 local terms energy: -127.277530 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -38.698 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -376.921001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.921001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.055475 (E_RNA) where: Base-Base interactions energy: -254.915 where: short stacking energy: -114.852 Base-Backbone interact. energy: 0.364 local terms energy: -122.504291 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -370.095473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.095473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.399550 (E_RNA) where: Base-Base interactions energy: -243.677 where: short stacking energy: -104.250 Base-Backbone interact. energy: -0.002 local terms energy: -126.720832 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -31.907 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: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -364.679792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.679792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.777045 (E_RNA) where: Base-Base interactions energy: -244.559 where: short stacking energy: -111.333 Base-Backbone interact. energy: -0.042 local terms energy: -120.176123 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -364.178719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.178719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.380784 (E_RNA) where: Base-Base interactions energy: -248.112 where: short stacking energy: -110.653 Base-Backbone interact. energy: -0.043 local terms energy: -116.225245 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -368.011970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.011970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.314083 (E_RNA) where: Base-Base interactions energy: -248.907 where: short stacking energy: -105.559 Base-Backbone interact. energy: -0.354 local terms energy: -119.053605 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -31.338 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: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -339.596013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.596013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.155740 (E_RNA) where: Base-Base interactions energy: -229.052 where: short stacking energy: -108.480 Base-Backbone interact. energy: -0.802 local terms energy: -110.302074 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -35.533 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: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -337.299760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.299760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.426991 (E_RNA) where: Base-Base interactions energy: -228.628 where: short stacking energy: -96.055 Base-Backbone interact. energy: -0.087 local terms energy: -108.711775 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -28.052 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: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -326.768524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.768524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.158285 (E_RNA) where: Base-Base interactions energy: -231.912 where: short stacking energy: -101.392 Base-Backbone interact. energy: -0.199 local terms energy: -95.046975 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -26.736 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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -382.653547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.653547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.666132 (E_RNA) where: Base-Base interactions energy: -255.764 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.023 local terms energy: -126.878646 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -34.437 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -397.419347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.419347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.583136 (E_RNA) where: Base-Base interactions energy: -269.739 where: short stacking energy: -122.801 Base-Backbone interact. energy: -0.215 local terms energy: -127.628381 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -35.984 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -382.472867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.472867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.641951 (E_RNA) where: Base-Base interactions energy: -260.591 where: short stacking energy: -113.358 Base-Backbone interact. energy: -0.598 local terms energy: -121.452447 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -376.304099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.304099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.365412 (E_RNA) where: Base-Base interactions energy: -252.706 where: short stacking energy: -111.696 Base-Backbone interact. energy: -0.403 local terms energy: -123.255900 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -364.743890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.743890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.902938 (E_RNA) where: Base-Base interactions energy: -243.280 where: short stacking energy: -104.785 Base-Backbone interact. energy: 1.361 local terms energy: -122.983834 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -35.692 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: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -360.265379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.265379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.044745 (E_RNA) where: Base-Base interactions energy: -240.767 where: short stacking energy: -109.513 Base-Backbone interact. energy: -0.428 local terms energy: -119.849071 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -353.651934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.651934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.749180 (E_RNA) where: Base-Base interactions energy: -240.365 where: short stacking energy: -102.936 Base-Backbone interact. energy: -0.291 local terms energy: -113.093177 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -32.326 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -340.570347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.570347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.944647 (E_RNA) where: Base-Base interactions energy: -231.814 where: short stacking energy: -97.641 Base-Backbone interact. energy: -0.468 local terms energy: -108.662580 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -325.168094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.168094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.599969 (E_RNA) where: Base-Base interactions energy: -230.463 where: short stacking energy: -99.981 Base-Backbone interact. energy: -0.399 local terms energy: -94.738076 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -286.877209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.877209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.263198 (E_RNA) where: Base-Base interactions energy: -187.402 where: short stacking energy: -76.105 Base-Backbone interact. energy: -0.016 local terms energy: -101.845322 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -387.444008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.444008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.788969 (E_RNA) where: Base-Base interactions energy: -274.919 where: short stacking energy: -118.617 Base-Backbone interact. energy: 0.038 local terms energy: -112.907759 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -34.382 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: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -395.039970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.039970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.188922 (E_RNA) where: Base-Base interactions energy: -266.443 where: short stacking energy: -117.446 Base-Backbone interact. energy: -0.330 local terms energy: -128.416806 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -378.785558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.785558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.903608 (E_RNA) where: Base-Base interactions energy: -260.506 where: short stacking energy: -110.497 Base-Backbone interact. energy: -0.117 local terms energy: -118.280447 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -33.237 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: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -376.423822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.423822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.698674 (E_RNA) where: Base-Base interactions energy: -256.229 where: short stacking energy: -112.416 Base-Backbone interact. energy: 0.554 local terms energy: -121.023253 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -359.523210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.523210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.523210 (E_RNA) where: Base-Base interactions energy: -243.148 where: short stacking energy: -102.617 Base-Backbone interact. energy: -0.202 local terms energy: -116.172759 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -356.368212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.368212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.605350 (E_RNA) where: Base-Base interactions energy: -241.683 where: short stacking energy: -106.793 Base-Backbone interact. energy: -0.107 local terms energy: -114.815785 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -349.113128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.113128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.247028 (E_RNA) where: Base-Base interactions energy: -238.793 where: short stacking energy: -102.590 Base-Backbone interact. energy: -0.019 local terms energy: -110.434979 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -31.554 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: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -321.996415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.996415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.228366 (E_RNA) where: Base-Base interactions energy: -217.205 where: short stacking energy: -86.050 Base-Backbone interact. energy: 1.038 local terms energy: -106.060646 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -25.468 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: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -333.594690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.594690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.754922 (E_RNA) where: Base-Base interactions energy: -230.487 where: short stacking energy: -102.999 Base-Backbone interact. energy: 0.456 local terms energy: -103.723970 where: bonds (distance) C4'-P energy: -9.293 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -28.276 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: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -298.842845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.842845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.130482 (E_RNA) where: Base-Base interactions energy: -209.451 where: short stacking energy: -95.100 Base-Backbone interact. energy: -0.059 local terms energy: -92.620903 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -395.892879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.892879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.976085 (E_RNA) where: Base-Base interactions energy: -272.584 where: short stacking energy: -127.269 Base-Backbone interact. energy: -0.486 local terms energy: -122.905284 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -373.131580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.131580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.396806 (E_RNA) where: Base-Base interactions energy: -253.749 where: short stacking energy: -109.626 Base-Backbone interact. energy: -0.057 local terms energy: -119.590872 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -373.205595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.205595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.319203 (E_RNA) where: Base-Base interactions energy: -250.739 where: short stacking energy: -113.282 Base-Backbone interact. energy: 0.237 local terms energy: -122.816897 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -379.518066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.518066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.822890 (E_RNA) where: Base-Base interactions energy: -264.470 where: short stacking energy: -121.204 Base-Backbone interact. energy: -0.002 local terms energy: -115.350214 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -37.042 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: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -362.410572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.410572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.033774 (E_RNA) where: Base-Base interactions energy: -248.477 where: short stacking energy: -111.016 Base-Backbone interact. energy: -0.078 local terms energy: -114.479228 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -345.426177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.426177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.738617 (E_RNA) where: Base-Base interactions energy: -241.865 where: short stacking energy: -111.608 Base-Backbone interact. energy: -0.112 local terms energy: -103.761478 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -31.435 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: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -344.286878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.286878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.538340 (E_RNA) where: Base-Base interactions energy: -238.787 where: short stacking energy: -105.999 Base-Backbone interact. energy: -0.537 local terms energy: -105.214710 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -339.830610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.830610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.415864 (E_RNA) where: Base-Base interactions energy: -234.697 where: short stacking energy: -101.723 Base-Backbone interact. energy: -0.457 local terms energy: -105.261347 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -30.514 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: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -354.043907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.043907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.211748 (E_RNA) where: Base-Base interactions energy: -240.097 where: short stacking energy: -104.886 Base-Backbone interact. energy: -0.481 local terms energy: -113.634364 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -31.964 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: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -322.938247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.938247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.995417 (E_RNA) where: Base-Base interactions energy: -229.491 where: short stacking energy: -87.830 Base-Backbone interact. energy: -0.486 local terms energy: -93.018851 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -30.487 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: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -394.100485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.100485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.279074 (E_RNA) where: Base-Base interactions energy: -271.495 where: short stacking energy: -119.187 Base-Backbone interact. energy: -0.826 local terms energy: -121.958096 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -386.545210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.545210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.010530 (E_RNA) where: Base-Base interactions energy: -259.333 where: short stacking energy: -121.738 Base-Backbone interact. energy: -0.003 local terms energy: -127.675419 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -383.547072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.547072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.692114 (E_RNA) where: Base-Base interactions energy: -263.794 where: short stacking energy: -111.001 Base-Backbone interact. energy: 0.115 local terms energy: -120.013308 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -34.407 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: 401 Temperature: 1.050000 Total energy: -375.292663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.292663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.450807 (E_RNA) where: Base-Base interactions energy: -251.769 where: short stacking energy: -114.392 Base-Backbone interact. energy: -0.243 local terms energy: -123.438165 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -37.705 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: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -363.173394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.173394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.537853 (E_RNA) where: Base-Base interactions energy: -247.407 where: short stacking energy: -103.269 Base-Backbone interact. energy: -0.003 local terms energy: -116.128211 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -364.136095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.136095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.289458 (E_RNA) where: Base-Base interactions energy: -242.444 where: short stacking energy: -106.655 Base-Backbone interact. energy: -1.324 local terms energy: -120.521213 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -33.816 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: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -337.458306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.458306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.642003 (E_RNA) where: Base-Base interactions energy: -235.662 where: short stacking energy: -100.754 Base-Backbone interact. energy: -0.020 local terms energy: -101.960512 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -31.128 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: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -337.135375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.135375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.873544 (E_RNA) where: Base-Base interactions energy: -231.548 where: short stacking energy: -109.734 Base-Backbone interact. energy: -0.889 local terms energy: -105.437204 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -33.097 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: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -354.090810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.090810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.254991 (E_RNA) where: Base-Base interactions energy: -247.962 where: short stacking energy: -116.694 Base-Backbone interact. energy: 1.839 local terms energy: -108.131618 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -33.047 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: 401 Temperature: 1.350000 Total energy: -311.793920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.793920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.312377 (E_RNA) where: Base-Base interactions energy: -193.035 where: short stacking energy: -82.435 Base-Backbone interact. energy: 0.048 local terms energy: -119.325312 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -33.122 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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -388.466903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.466903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.506269 (E_RNA) where: Base-Base interactions energy: -262.413 where: short stacking energy: -122.832 Base-Backbone interact. energy: -1.181 local terms energy: -124.912997 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -39.799 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: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -384.891770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.891770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.131800 (E_RNA) where: Base-Base interactions energy: -256.362 where: short stacking energy: -117.105 Base-Backbone interact. energy: -0.203 local terms energy: -128.566857 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -377.823519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.823519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.353599 (E_RNA) where: Base-Base interactions energy: -267.074 where: short stacking energy: -116.561 Base-Backbone interact. energy: -0.297 local terms energy: -110.982979 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -29.935 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: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -378.621946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.621946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.793622 (E_RNA) where: Base-Base interactions energy: -256.048 where: short stacking energy: -121.489 Base-Backbone interact. energy: -0.805 local terms energy: -121.940983 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -37.336 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: 402 Temperature: 1.100000 Total energy: -366.749851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.749851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.795734 (E_RNA) where: Base-Base interactions energy: -247.579 where: short stacking energy: -111.303 Base-Backbone interact. energy: -0.079 local terms energy: -119.138540 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -361.168945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.168945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.571221 (E_RNA) where: Base-Base interactions energy: -247.066 where: short stacking energy: -105.321 Base-Backbone interact. energy: -0.033 local terms energy: -114.472093 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -32.259 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: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -348.409539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.409539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.964667 (E_RNA) where: Base-Base interactions energy: -240.127 where: short stacking energy: -107.377 Base-Backbone interact. energy: -0.410 local terms energy: -108.427702 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -338.911923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.911923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.095678 (E_RNA) where: Base-Base interactions energy: -236.241 where: short stacking energy: -95.743 Base-Backbone interact. energy: -0.425 local terms energy: -102.429919 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -11.238 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -31.266 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: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -333.115527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.115527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.446298 (E_RNA) where: Base-Base interactions energy: -224.549 where: short stacking energy: -91.046 Base-Backbone interact. energy: -0.211 local terms energy: -108.686270 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -29.470 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: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -333.042017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.042017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.635577 (E_RNA) where: Base-Base interactions energy: -222.063 where: short stacking energy: -97.280 Base-Backbone interact. energy: -0.130 local terms energy: -111.442225 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -400.716629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.716629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.959585 (E_RNA) where: Base-Base interactions energy: -271.730 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.756 local terms energy: -128.473082 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -38.258 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -380.919729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.919729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.978263 (E_RNA) where: Base-Base interactions energy: -263.334 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.283 local terms energy: -117.362017 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -31.850 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: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -367.742041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.742041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.372887 (E_RNA) where: Base-Base interactions energy: -244.375 where: short stacking energy: -114.592 Base-Backbone interact. energy: -0.028 local terms energy: -123.970177 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -36.568 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: 403 Temperature: 1.050000 Total energy: -365.249783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.249783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.524846 (E_RNA) where: Base-Base interactions energy: -252.751 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.771 local terms energy: -112.003151 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -356.145670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.145670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.515553 (E_RNA) where: Base-Base interactions energy: -240.053 where: short stacking energy: -114.981 Base-Backbone interact. energy: -0.026 local terms energy: -116.436736 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -373.946314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.946314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.066783 (E_RNA) where: Base-Base interactions energy: -245.493 where: short stacking energy: -113.332 Base-Backbone interact. energy: -0.174 local terms energy: -128.400487 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -38.688 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: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -344.955983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.955983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.305809 (E_RNA) where: Base-Base interactions energy: -234.421 where: short stacking energy: -96.082 Base-Backbone interact. energy: -0.122 local terms energy: -110.763489 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -335.748942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.748942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.043173 (E_RNA) where: Base-Base interactions energy: -226.849 where: short stacking energy: -98.115 Base-Backbone interact. energy: 0.467 local terms energy: -109.660841 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -30.290 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: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -331.051712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.051712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.227934 (E_RNA) where: Base-Base interactions energy: -232.773 where: short stacking energy: -96.074 Base-Backbone interact. energy: -0.310 local terms energy: -98.145036 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -319.596871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.596871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.039652 (E_RNA) where: Base-Base interactions energy: -216.348 where: short stacking energy: -84.806 Base-Backbone interact. energy: -0.086 local terms energy: -103.606293 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -405.106391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.106391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.141712 (E_RNA) where: Base-Base interactions energy: -273.340 where: short stacking energy: -125.484 Base-Backbone interact. energy: -0.006 local terms energy: -131.795788 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -383.752067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.752067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.879194 (E_RNA) where: Base-Base interactions energy: -259.809 where: short stacking energy: -122.014 Base-Backbone interact. energy: -0.011 local terms energy: -124.059406 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -376.964150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.964150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.337753 (E_RNA) where: Base-Base interactions energy: -250.854 where: short stacking energy: -112.912 Base-Backbone interact. energy: -0.673 local terms energy: -125.810949 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -362.913028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.913028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.039981 (E_RNA) where: Base-Base interactions energy: -248.661 where: short stacking energy: -115.456 Base-Backbone interact. energy: -0.825 local terms energy: -113.553253 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -32.006 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: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -364.222169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.222169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.512990 (E_RNA) where: Base-Base interactions energy: -242.128 where: short stacking energy: -105.997 Base-Backbone interact. energy: -0.042 local terms energy: -122.343285 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -351.269792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.269792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.510328 (E_RNA) where: Base-Base interactions energy: -245.647 where: short stacking energy: -113.661 Base-Backbone interact. energy: -0.505 local terms energy: -105.358650 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -339.093252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.093252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.286580 (E_RNA) where: Base-Base interactions energy: -227.585 where: short stacking energy: -101.389 Base-Backbone interact. energy: 0.100 local terms energy: -111.801358 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -34.751 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: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -346.402276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.402276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.654083 (E_RNA) where: Base-Base interactions energy: -231.589 where: short stacking energy: -104.225 Base-Backbone interact. energy: -0.194 local terms energy: -114.870886 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -33.600 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: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -326.135523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.135523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.190229 (E_RNA) where: Base-Base interactions energy: -227.841 where: short stacking energy: -101.461 Base-Backbone interact. energy: -0.132 local terms energy: -98.216946 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -29.503 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: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -341.781848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.781848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.200085 (E_RNA) where: Base-Base interactions energy: -233.269 where: short stacking energy: -102.753 Base-Backbone interact. energy: -0.009 local terms energy: -108.921400 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -30.927 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: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -388.946565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.946565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.255321 (E_RNA) where: Base-Base interactions energy: -258.286 where: short stacking energy: -122.120 Base-Backbone interact. energy: -0.317 local terms energy: -130.651583 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -392.419663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.419663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.503195 (E_RNA) where: Base-Base interactions energy: -272.465 where: short stacking energy: -126.949 Base-Backbone interact. energy: -0.004 local terms energy: -120.034365 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -373.150830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.150830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.548264 (E_RNA) where: Base-Base interactions energy: -245.604 where: short stacking energy: -109.420 Base-Backbone interact. energy: -0.007 local terms energy: -127.937541 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -357.853048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.853048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.373887 (E_RNA) where: Base-Base interactions energy: -252.545 where: short stacking energy: -116.385 Base-Backbone interact. energy: -0.339 local terms energy: -105.490080 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -371.934784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.934784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.071521 (E_RNA) where: Base-Base interactions energy: -252.384 where: short stacking energy: -112.306 Base-Backbone interact. energy: -0.093 local terms energy: -119.594176 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -354.987911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.987911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.034036 (E_RNA) where: Base-Base interactions energy: -235.970 where: short stacking energy: -106.769 Base-Backbone interact. energy: -0.043 local terms energy: -119.021914 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -33.187 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -348.292106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.292106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.491333 (E_RNA) where: Base-Base interactions energy: -244.145 where: short stacking energy: -109.815 Base-Backbone interact. energy: -0.001 local terms energy: -104.345699 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -31.816 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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -340.838467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.838467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.282294 (E_RNA) where: Base-Base interactions energy: -225.549 where: short stacking energy: -104.042 Base-Backbone interact. energy: -0.019 local terms energy: -115.714179 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -34.977 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -330.071622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.071622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.271230 (E_RNA) where: Base-Base interactions energy: -236.274 where: short stacking energy: -100.404 Base-Backbone interact. energy: -0.151 local terms energy: -93.846468 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -27.163 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: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -322.663405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.663405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.014921 (E_RNA) where: Base-Base interactions energy: -212.213 where: short stacking energy: -94.476 Base-Backbone interact. energy: -0.140 local terms energy: -111.662545 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -382.450981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.450981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.718380 (E_RNA) where: Base-Base interactions energy: -255.498 where: short stacking energy: -115.688 Base-Backbone interact. energy: -0.579 local terms energy: -126.640979 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -29.669 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -389.090598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.090598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.460096 (E_RNA) where: Base-Base interactions energy: -270.312 where: short stacking energy: -122.179 Base-Backbone interact. energy: -0.807 local terms energy: -118.341392 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -37.288 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: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -379.019574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.019574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.480047 (E_RNA) where: Base-Base interactions energy: -259.108 where: short stacking energy: -116.653 Base-Backbone interact. energy: -0.013 local terms energy: -120.359625 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -373.224987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.224987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.605975 (E_RNA) where: Base-Base interactions energy: -262.721 where: short stacking energy: -122.763 Base-Backbone interact. energy: -0.027 local terms energy: -110.858019 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -372.530106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.530106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.709084 (E_RNA) where: Base-Base interactions energy: -252.203 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.016 local terms energy: -120.489462 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -37.412 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: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -365.666593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.666593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.675144 (E_RNA) where: Base-Base interactions energy: -247.804 where: short stacking energy: -106.611 Base-Backbone interact. energy: -0.234 local terms energy: -117.637449 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -342.546733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.546733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.765807 (E_RNA) where: Base-Base interactions energy: -240.132 where: short stacking energy: -99.875 Base-Backbone interact. energy: -0.817 local terms energy: -101.816950 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -10.245 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -340.856682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.856682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.925711 (E_RNA) where: Base-Base interactions energy: -238.403 where: short stacking energy: -98.993 Base-Backbone interact. energy: -0.697 local terms energy: -101.826175 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -331.694627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.694627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.726763 (E_RNA) where: Base-Base interactions energy: -223.796 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.004 local terms energy: -108.926428 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -31.903 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: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -298.181739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.181739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.926858 (E_RNA) where: Base-Base interactions energy: -210.330 where: short stacking energy: -85.954 Base-Backbone interact. energy: -0.638 local terms energy: -87.959301 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -395.158995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.158995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.310805 (E_RNA) where: Base-Base interactions energy: -270.978 where: short stacking energy: -121.286 Base-Backbone interact. energy: -0.015 local terms energy: -124.317854 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -392.542532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.542532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.648023 (E_RNA) where: Base-Base interactions energy: -263.231 where: short stacking energy: -122.167 Base-Backbone interact. energy: -0.498 local terms energy: -128.919328 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -379.643051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.643051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.792834 (E_RNA) where: Base-Base interactions energy: -258.418 where: short stacking energy: -113.693 Base-Backbone interact. energy: -0.007 local terms energy: -121.368138 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -363.359064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.359064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.669197 (E_RNA) where: Base-Base interactions energy: -250.181 where: short stacking energy: -98.979 Base-Backbone interact. energy: -0.203 local terms energy: -113.285079 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -29.112 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: 407 Temperature: 1.100000 Total energy: -370.734670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.734670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.119898 (E_RNA) where: Base-Base interactions energy: -252.112 where: short stacking energy: -108.411 Base-Backbone interact. energy: -0.696 local terms energy: -118.311868 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -35.674 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: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -360.533262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.533262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.571911 (E_RNA) where: Base-Base interactions energy: -245.015 where: short stacking energy: -114.072 Base-Backbone interact. energy: -0.078 local terms energy: -115.479448 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -34.474 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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -334.049217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.049217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.243518 (E_RNA) where: Base-Base interactions energy: -225.487 where: short stacking energy: -100.923 Base-Backbone interact. energy: -0.712 local terms energy: -108.044098 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -27.226 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -350.361968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.361968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.701784 (E_RNA) where: Base-Base interactions energy: -249.969 where: short stacking energy: -111.137 Base-Backbone interact. energy: -0.097 local terms energy: -100.636242 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -32.549 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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -329.467150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.467150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.710929 (E_RNA) where: Base-Base interactions energy: -221.476 where: short stacking energy: -95.091 Base-Backbone interact. energy: -0.140 local terms energy: -108.095255 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -29.250 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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -302.695712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.695712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.191020 (E_RNA) where: Base-Base interactions energy: -214.247 where: short stacking energy: -91.757 Base-Backbone interact. energy: -0.046 local terms energy: -88.897545 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -25.897 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: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -393.559373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.559373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.819373 (E_RNA) where: Base-Base interactions energy: -264.280 where: short stacking energy: -116.780 Base-Backbone interact. energy: -0.217 local terms energy: -129.322080 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -391.219853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.219853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.550915 (E_RNA) where: Base-Base interactions energy: -262.691 where: short stacking energy: -111.553 Base-Backbone interact. energy: -0.001 local terms energy: -128.858568 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -394.350764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.350764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.695406 (E_RNA) where: Base-Base interactions energy: -269.324 where: short stacking energy: -124.546 Base-Backbone interact. energy: -0.001 local terms energy: -125.370424 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -36.108 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: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -363.621700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.621700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.812980 (E_RNA) where: Base-Base interactions energy: -247.149 where: short stacking energy: -116.857 Base-Backbone interact. energy: 0.709 local terms energy: -117.372564 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -370.570228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.570228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.608005 (E_RNA) where: Base-Base interactions energy: -244.577 where: short stacking energy: -97.224 Base-Backbone interact. energy: -0.022 local terms energy: -126.009714 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -355.713964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.713964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.933213 (E_RNA) where: Base-Base interactions energy: -241.029 where: short stacking energy: -110.216 Base-Backbone interact. energy: -0.411 local terms energy: -114.493003 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -34.194 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: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -347.732260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.732260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.896138 (E_RNA) where: Base-Base interactions energy: -238.182 where: short stacking energy: -102.258 Base-Backbone interact. energy: -0.840 local terms energy: -108.874530 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -351.863430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.863430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.163735 (E_RNA) where: Base-Base interactions energy: -243.233 where: short stacking energy: -106.021 Base-Backbone interact. energy: -0.323 local terms energy: -108.607712 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -35.401 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: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -327.925898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.925898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.357471 (E_RNA) where: Base-Base interactions energy: -234.121 where: short stacking energy: -98.292 Base-Backbone interact. energy: -0.266 local terms energy: -93.970258 where: bonds (distance) C4'-P energy: -5.176 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -292.032299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.032299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.306805 (E_RNA) where: Base-Base interactions energy: -203.973 where: short stacking energy: -81.118 Base-Backbone interact. energy: -0.505 local terms energy: -88.828213 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -388.251016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.251016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.375641 (E_RNA) where: Base-Base interactions energy: -263.223 where: short stacking energy: -123.026 Base-Backbone interact. energy: -0.579 local terms energy: -124.573821 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -392.200887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.200887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.308284 (E_RNA) where: Base-Base interactions energy: -262.167 where: short stacking energy: -122.315 Base-Backbone interact. energy: -0.483 local terms energy: -129.657992 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -373.245273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.245273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.250014 (E_RNA) where: Base-Base interactions energy: -254.739 where: short stacking energy: -112.065 Base-Backbone interact. energy: -0.004 local terms energy: -118.507155 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -372.908774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.908774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.045505 (E_RNA) where: Base-Base interactions energy: -248.904 where: short stacking energy: -103.471 Base-Backbone interact. energy: -0.975 local terms energy: -123.166673 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -354.327376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.327376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.435179 (E_RNA) where: Base-Base interactions energy: -245.111 where: short stacking energy: -109.627 Base-Backbone interact. energy: 0.091 local terms energy: -109.415143 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -364.988768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.988768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.090314 (E_RNA) where: Base-Base interactions energy: -247.502 where: short stacking energy: -109.703 Base-Backbone interact. energy: -0.050 local terms energy: -117.538199 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -34.845 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: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -344.724912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.724912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.798098 (E_RNA) where: Base-Base interactions energy: -239.560 where: short stacking energy: -97.228 Base-Backbone interact. energy: -0.056 local terms energy: -105.181758 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -30.004 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: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -343.564614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.564614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.092141 (E_RNA) where: Base-Base interactions energy: -238.568 where: short stacking energy: -111.490 Base-Backbone interact. energy: 0.145 local terms energy: -105.669285 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -338.519752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.519752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.697071 (E_RNA) where: Base-Base interactions energy: -234.527 where: short stacking energy: -104.739 Base-Backbone interact. energy: -0.001 local terms energy: -104.168886 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -316.390362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.390362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.775746 (E_RNA) where: Base-Base interactions energy: -226.033 where: short stacking energy: -101.101 Base-Backbone interact. energy: -0.016 local terms energy: -90.726581 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -28.925 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: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -390.306891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.306891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.456430 (E_RNA) where: Base-Base interactions energy: -264.650 where: short stacking energy: -122.928 Base-Backbone interact. energy: -0.521 local terms energy: -125.284823 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -388.776106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.776106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.836890 (E_RNA) where: Base-Base interactions energy: -257.442 where: short stacking energy: -112.005 Base-Backbone interact. energy: -0.456 local terms energy: -130.939140 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -372.835315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.835315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.091936 (E_RNA) where: Base-Base interactions energy: -261.169 where: short stacking energy: -118.411 Base-Backbone interact. energy: -0.473 local terms energy: -111.450388 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -380.221062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.221062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.344792 (E_RNA) where: Base-Base interactions energy: -263.019 where: short stacking energy: -119.733 Base-Backbone interact. energy: -0.080 local terms energy: -117.245781 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -35.294 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: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -362.428240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.428240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.649184 (E_RNA) where: Base-Base interactions energy: -244.295 where: short stacking energy: -110.992 Base-Backbone interact. energy: -0.123 local terms energy: -118.231025 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -32.442 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: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -357.457453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.457453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.557493 (E_RNA) where: Base-Base interactions energy: -240.566 where: short stacking energy: -102.594 Base-Backbone interact. energy: -0.004 local terms energy: -116.987416 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -351.735560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.735560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.270688 (E_RNA) where: Base-Base interactions energy: -238.291 where: short stacking energy: -105.426 Base-Backbone interact. energy: -0.173 local terms energy: -113.806664 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -345.361938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.361938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.634400 (E_RNA) where: Base-Base interactions energy: -238.258 where: short stacking energy: -107.649 Base-Backbone interact. energy: -0.013 local terms energy: -107.363343 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -334.619452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.619452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.990327 (E_RNA) where: Base-Base interactions energy: -235.318 where: short stacking energy: -101.096 Base-Backbone interact. energy: 0.205 local terms energy: -99.876838 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -327.611215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.611215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.776315 (E_RNA) where: Base-Base interactions energy: -238.361 where: short stacking energy: -102.852 Base-Backbone interact. energy: -0.008 local terms energy: -89.407539 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -32.036 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: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -397.249265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.249265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.464120 (E_RNA) where: Base-Base interactions energy: -270.646 where: short stacking energy: -120.983 Base-Backbone interact. energy: -0.412 local terms energy: -126.406106 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -382.919343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.919343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.212487 (E_RNA) where: Base-Base interactions energy: -254.468 where: short stacking energy: -103.801 Base-Backbone interact. energy: -0.270 local terms energy: -128.474595 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -35.313 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: 411 Temperature: 1.000000 Total energy: -374.685675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.685675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.133591 (E_RNA) where: Base-Base interactions energy: -253.492 where: short stacking energy: -111.000 Base-Backbone interact. energy: -1.038 local terms energy: -120.603603 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -37.321 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: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -361.772879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.772879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.914609 (E_RNA) where: Base-Base interactions energy: -261.275 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.247 local terms energy: -100.393399 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -362.171318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.171318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.502026 (E_RNA) where: Base-Base interactions energy: -242.804 where: short stacking energy: -105.416 Base-Backbone interact. energy: -0.082 local terms energy: -119.615653 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -347.104992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.104992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.203382 (E_RNA) where: Base-Base interactions energy: -232.419 where: short stacking energy: -98.390 Base-Backbone interact. energy: -0.411 local terms energy: -114.373128 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -342.769054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.769054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.893347 (E_RNA) where: Base-Base interactions energy: -232.232 where: short stacking energy: -97.360 Base-Backbone interact. energy: -0.000 local terms energy: -110.660845 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -35.883 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -337.987269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.987269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.622360 (E_RNA) where: Base-Base interactions energy: -236.206 where: short stacking energy: -103.548 Base-Backbone interact. energy: 0.663 local terms energy: -103.078966 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -33.271 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: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -340.719849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.719849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.241449 (E_RNA) where: Base-Base interactions energy: -238.427 where: short stacking energy: -105.569 Base-Backbone interact. energy: -0.025 local terms energy: -102.789561 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -31.870 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: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -314.776348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.776348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.557740 (E_RNA) where: Base-Base interactions energy: -227.438 where: short stacking energy: -97.721 Base-Backbone interact. energy: -0.101 local terms energy: -88.019481 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -7.798 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -396.263592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.263592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.288239 (E_RNA) where: Base-Base interactions energy: -274.803 where: short stacking energy: -120.598 Base-Backbone interact. energy: -0.015 local terms energy: -121.469320 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -34.034 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -385.192198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.192198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.535289 (E_RNA) where: Base-Base interactions energy: -256.036 where: short stacking energy: -111.512 Base-Backbone interact. energy: -0.720 local terms energy: -128.779531 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -357.190382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.190382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.434746 (E_RNA) where: Base-Base interactions energy: -238.136 where: short stacking energy: -102.302 Base-Backbone interact. energy: -0.036 local terms energy: -119.262775 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -373.711681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.711681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.926658 (E_RNA) where: Base-Base interactions energy: -249.532 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.001 local terms energy: -124.393817 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -366.394894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.394894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.542361 (E_RNA) where: Base-Base interactions energy: -250.573 where: short stacking energy: -108.243 Base-Backbone interact. energy: -0.339 local terms energy: -115.630468 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -361.912389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.912389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.432805 (E_RNA) where: Base-Base interactions energy: -244.053 where: short stacking energy: -111.929 Base-Backbone interact. energy: -0.015 local terms energy: -118.364990 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -36.644 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: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -353.320933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.320933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.490929 (E_RNA) where: Base-Base interactions energy: -240.313 where: short stacking energy: -106.293 Base-Backbone interact. energy: -0.106 local terms energy: -113.071547 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -35.250 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: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -351.002036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.002036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.350619 (E_RNA) where: Base-Base interactions energy: -245.090 where: short stacking energy: -113.555 Base-Backbone interact. energy: -0.009 local terms energy: -106.252013 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -328.685820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.685820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.530952 (E_RNA) where: Base-Base interactions energy: -222.172 where: short stacking energy: -98.334 Base-Backbone interact. energy: -0.095 local terms energy: -107.264146 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -31.007 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: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -322.852526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.852526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.379598 (E_RNA) where: Base-Base interactions energy: -217.778 where: short stacking energy: -99.233 Base-Backbone interact. energy: -0.003 local terms energy: -105.599186 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -391.115223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.115223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.337034 (E_RNA) where: Base-Base interactions energy: -266.024 where: short stacking energy: -122.521 Base-Backbone interact. energy: -0.006 local terms energy: -125.306971 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -385.568083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.568083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.679591 (E_RNA) where: Base-Base interactions energy: -269.573 where: short stacking energy: -114.944 Base-Backbone interact. energy: 0.943 local terms energy: -117.049241 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -30.670 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -368.061857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.061857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.219576 (E_RNA) where: Base-Base interactions energy: -250.758 where: short stacking energy: -112.072 Base-Backbone interact. energy: -0.008 local terms energy: -117.453437 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -37.154 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -370.508354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.508354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.598391 (E_RNA) where: Base-Base interactions energy: -255.589 where: short stacking energy: -100.186 Base-Backbone interact. energy: -0.096 local terms energy: -114.913015 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -374.813645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.813645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.880297 (E_RNA) where: Base-Base interactions energy: -248.066 where: short stacking energy: -107.408 Base-Backbone interact. energy: -0.480 local terms energy: -126.334739 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -354.737747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.737747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.762234 (E_RNA) where: Base-Base interactions energy: -246.296 where: short stacking energy: -104.740 Base-Backbone interact. energy: -1.261 local terms energy: -107.205491 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -351.020554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.020554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.347810 (E_RNA) where: Base-Base interactions energy: -244.041 where: short stacking energy: -106.481 Base-Backbone interact. energy: -0.107 local terms energy: -107.200415 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -337.413395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.413395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.518812 (E_RNA) where: Base-Base interactions energy: -234.665 where: short stacking energy: -106.572 Base-Backbone interact. energy: -0.177 local terms energy: -102.676911 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -28.103 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: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -332.378899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.378899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.537065 (E_RNA) where: Base-Base interactions energy: -227.143 where: short stacking energy: -99.683 Base-Backbone interact. energy: 0.627 local terms energy: -106.020837 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -28.822 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: 413 Temperature: 1.350000 Total energy: -314.342632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.342632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.113033 (E_RNA) where: Base-Base interactions energy: -215.033 where: short stacking energy: -88.972 Base-Backbone interact. energy: 0.719 local terms energy: -100.799624 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -27.497 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: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -404.915993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.915993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.972650 (E_RNA) where: Base-Base interactions energy: -282.798 where: short stacking energy: -124.979 Base-Backbone interact. energy: -0.005 local terms energy: -122.169749 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -378.838611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.838611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.259016 (E_RNA) where: Base-Base interactions energy: -265.165 where: short stacking energy: -120.084 Base-Backbone interact. energy: -0.025 local terms energy: -114.068738 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -33.349 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: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -379.402141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.402141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.563472 (E_RNA) where: Base-Base interactions energy: -257.233 where: short stacking energy: -115.426 Base-Backbone interact. energy: -0.242 local terms energy: -122.088189 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -368.402498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.402498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.588675 (E_RNA) where: Base-Base interactions energy: -256.000 where: short stacking energy: -110.018 Base-Backbone interact. energy: -0.674 local terms energy: -111.914263 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -366.252008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.252008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.345604 (E_RNA) where: Base-Base interactions energy: -246.831 where: short stacking energy: -112.638 Base-Backbone interact. energy: -0.027 local terms energy: -119.487757 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -363.770105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.770105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.046263 (E_RNA) where: Base-Base interactions energy: -242.059 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.066 local terms energy: -121.920994 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -34.445 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: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -344.554940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.554940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.820100 (E_RNA) where: Base-Base interactions energy: -231.610 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.244 local terms energy: -112.965734 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -28.736 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: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -330.495428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.495428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.234444 (E_RNA) where: Base-Base interactions energy: -227.733 where: short stacking energy: -92.394 Base-Backbone interact. energy: -0.156 local terms energy: -103.345925 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -28.193 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -331.326946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.326946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.564381 (E_RNA) where: Base-Base interactions energy: -228.558 where: short stacking energy: -104.596 Base-Backbone interact. energy: -0.049 local terms energy: -103.958039 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -317.390670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.390670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.708475 (E_RNA) where: Base-Base interactions energy: -219.362 where: short stacking energy: -85.900 Base-Backbone interact. energy: 1.270 local terms energy: -99.616630 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -398.896372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.896372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.397077 (E_RNA) where: Base-Base interactions energy: -265.227 where: short stacking energy: -127.371 Base-Backbone interact. energy: -0.002 local terms energy: -134.167832 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -36.109 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: 415 Temperature: 0.950000 Total energy: -383.437485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.437485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.456255 (E_RNA) where: Base-Base interactions energy: -252.662 where: short stacking energy: -118.897 Base-Backbone interact. energy: -0.077 local terms energy: -130.717446 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -371.113775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.113775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.370854 (E_RNA) where: Base-Base interactions energy: -247.616 where: short stacking energy: -108.195 Base-Backbone interact. energy: -0.122 local terms energy: -123.633295 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -358.296179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.296179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.409497 (E_RNA) where: Base-Base interactions energy: -244.234 where: short stacking energy: -101.516 Base-Backbone interact. energy: -0.031 local terms energy: -114.143690 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -357.149814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.149814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.850947 (E_RNA) where: Base-Base interactions energy: -244.087 where: short stacking energy: -113.060 Base-Backbone interact. energy: -0.018 local terms energy: -113.745902 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -358.545064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.545064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.693704 (E_RNA) where: Base-Base interactions energy: -248.387 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.065 local terms energy: -110.241488 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -36.771 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: 415 Temperature: 1.200000 Total energy: -335.758946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.758946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.420722 (E_RNA) where: Base-Base interactions energy: -231.015 where: short stacking energy: -98.417 Base-Backbone interact. energy: -0.022 local terms energy: -105.383646 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -28.105 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -344.403526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.403526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.703964 (E_RNA) where: Base-Base interactions energy: -235.122 where: short stacking energy: -102.345 Base-Backbone interact. energy: -0.545 local terms energy: -109.036982 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -12.347 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -35.632 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: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -337.487976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.487976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.969644 (E_RNA) where: Base-Base interactions energy: -233.994 where: short stacking energy: -101.274 Base-Backbone interact. energy: -0.274 local terms energy: -103.702217 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -322.781379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.781379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.061077 (E_RNA) where: Base-Base interactions energy: -218.340 where: short stacking energy: -103.839 Base-Backbone interact. energy: -0.036 local terms energy: -104.685496 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -30.226 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: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -407.419741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.419741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.562973 (E_RNA) where: Base-Base interactions energy: -272.408 where: short stacking energy: -124.716 Base-Backbone interact. energy: -0.470 local terms energy: -134.685581 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -37.419 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: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -379.366558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.366558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.847659 (E_RNA) where: Base-Base interactions energy: -265.112 where: short stacking energy: -118.751 Base-Backbone interact. energy: -0.019 local terms energy: -114.716217 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -391.863070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.863070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.373866 (E_RNA) where: Base-Base interactions energy: -269.764 where: short stacking energy: -117.815 Base-Backbone interact. energy: -0.042 local terms energy: -122.567661 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -357.373559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.373559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.516308 (E_RNA) where: Base-Base interactions energy: -239.659 where: short stacking energy: -109.269 Base-Backbone interact. energy: -0.181 local terms energy: -118.676809 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -359.083382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.083382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.442760 (E_RNA) where: Base-Base interactions energy: -243.684 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.002 local terms energy: -115.757477 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -31.482 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: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -342.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.886720 (E_RNA) where: Base-Base interactions energy: -234.024 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.702 local terms energy: -108.160347 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -354.709233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.709233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.852556 (E_RNA) where: Base-Base interactions energy: -248.307 where: short stacking energy: -108.785 Base-Backbone interact. energy: -0.024 local terms energy: -106.521483 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -343.980739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.980739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.101417 (E_RNA) where: Base-Base interactions energy: -239.706 where: short stacking energy: -105.953 Base-Backbone interact. energy: -0.039 local terms energy: -104.356044 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -331.598620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.598620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.783735 (E_RNA) where: Base-Base interactions energy: -229.232 where: short stacking energy: -102.519 Base-Backbone interact. energy: -0.034 local terms energy: -102.518077 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -318.856254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.856254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.792492 (E_RNA) where: Base-Base interactions energy: -219.246 where: short stacking energy: -94.810 Base-Backbone interact. energy: -0.057 local terms energy: -100.489750 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -392.793525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.793525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.865285 (E_RNA) where: Base-Base interactions energy: -267.167 where: short stacking energy: -130.357 Base-Backbone interact. energy: -0.003 local terms energy: -125.695655 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -390.959039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.959039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.090242 (E_RNA) where: Base-Base interactions energy: -268.778 where: short stacking energy: -118.979 Base-Backbone interact. energy: -0.005 local terms energy: -122.307351 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -380.215795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.215795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.215795 (E_RNA) where: Base-Base interactions energy: -258.129 where: short stacking energy: -111.062 Base-Backbone interact. energy: -0.000 local terms energy: -122.086160 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -368.827207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.827207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.087457 (E_RNA) where: Base-Base interactions energy: -258.638 where: short stacking energy: -117.186 Base-Backbone interact. energy: -0.002 local terms energy: -110.447543 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -362.616014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.616014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.854990 (E_RNA) where: Base-Base interactions energy: -249.096 where: short stacking energy: -114.833 Base-Backbone interact. energy: 0.238 local terms energy: -113.996897 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -350.484426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.484426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.626738 (E_RNA) where: Base-Base interactions energy: -243.544 where: short stacking energy: -111.893 Base-Backbone interact. energy: -1.106 local terms energy: -105.977015 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -30.690 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -346.876057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.876057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.339811 (E_RNA) where: Base-Base interactions energy: -247.395 where: short stacking energy: -109.632 Base-Backbone interact. energy: -0.176 local terms energy: -99.768939 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -33.270 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: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -336.377453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.377453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.754088 (E_RNA) where: Base-Base interactions energy: -233.046 where: short stacking energy: -107.518 Base-Backbone interact. energy: -0.002 local terms energy: -103.706492 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -334.636897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.636897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.845709 (E_RNA) where: Base-Base interactions energy: -235.980 where: short stacking energy: -103.309 Base-Backbone interact. energy: -0.101 local terms energy: -98.765306 where: bonds (distance) C4'-P energy: -9.363 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -323.397369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.397369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.574097 (E_RNA) where: Base-Base interactions energy: -230.134 where: short stacking energy: -96.738 Base-Backbone interact. energy: -0.075 local terms energy: -93.365270 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -29.978 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: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -401.970479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.970479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.045221 (E_RNA) where: Base-Base interactions energy: -271.178 where: short stacking energy: -119.692 Base-Backbone interact. energy: -0.086 local terms energy: -130.781211 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -36.389 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: 418 Temperature: 0.950000 Total energy: -389.440780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.440780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.961099 (E_RNA) where: Base-Base interactions energy: -259.158 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.047 local terms energy: -130.756082 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -384.301591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.301591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.481558 (E_RNA) where: Base-Base interactions energy: -262.442 where: short stacking energy: -118.270 Base-Backbone interact. energy: -0.908 local terms energy: -121.130896 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -382.575703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.575703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.885217 (E_RNA) where: Base-Base interactions energy: -263.027 where: short stacking energy: -123.459 Base-Backbone interact. energy: -0.001 local terms energy: -119.857809 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -33.948 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: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -357.099046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.099046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.294584 (E_RNA) where: Base-Base interactions energy: -247.863 where: short stacking energy: -111.185 Base-Backbone interact. energy: -0.024 local terms energy: -109.408390 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -33.489 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: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -354.972754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.972754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.339736 (E_RNA) where: Base-Base interactions energy: -236.610 where: short stacking energy: -107.744 Base-Backbone interact. energy: -0.619 local terms energy: -118.110751 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -343.646933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.646933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.954468 (E_RNA) where: Base-Base interactions energy: -229.994 where: short stacking energy: -98.795 Base-Backbone interact. energy: -0.300 local terms energy: -113.660636 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -329.131819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.131819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.470579 (E_RNA) where: Base-Base interactions energy: -232.567 where: short stacking energy: -97.113 Base-Backbone interact. energy: -0.810 local terms energy: -96.093386 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -27.528 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: 418 Temperature: 1.300000 Total energy: -343.130232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.130232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.261285 (E_RNA) where: Base-Base interactions energy: -240.365 where: short stacking energy: -106.881 Base-Backbone interact. energy: -0.003 local terms energy: -102.894163 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -34.073 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: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -312.206751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.206751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.550941 (E_RNA) where: Base-Base interactions energy: -216.051 where: short stacking energy: -94.960 Base-Backbone interact. energy: -0.030 local terms energy: -96.470783 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -28.480 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: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -389.116286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.116286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.260944 (E_RNA) where: Base-Base interactions energy: -261.557 where: short stacking energy: -123.411 Base-Backbone interact. energy: -0.638 local terms energy: -127.065327 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -37.005 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -396.856123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.856123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.121278 (E_RNA) where: Base-Base interactions energy: -269.459 where: short stacking energy: -115.865 Base-Backbone interact. energy: -0.001 local terms energy: -127.661515 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -376.705926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.705926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.886408 (E_RNA) where: Base-Base interactions energy: -249.489 where: short stacking energy: -105.270 Base-Backbone interact. energy: -0.077 local terms energy: -127.320252 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -36.026 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -379.741045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.741045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.957267 (E_RNA) where: Base-Base interactions energy: -249.506 where: short stacking energy: -107.392 Base-Backbone interact. energy: -1.649 local terms energy: -128.801926 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -366.284108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.284108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.371174 (E_RNA) where: Base-Base interactions energy: -250.038 where: short stacking energy: -104.471 Base-Backbone interact. energy: -0.124 local terms energy: -116.209149 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -356.126055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.126055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.690408 (E_RNA) where: Base-Base interactions energy: -245.268 where: short stacking energy: -106.084 Base-Backbone interact. energy: -0.372 local terms energy: -111.049692 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -35.625 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: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -333.321565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.321565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.556910 (E_RNA) where: Base-Base interactions energy: -233.046 where: short stacking energy: -101.109 Base-Backbone interact. energy: -0.723 local terms energy: -99.787905 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -346.385143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.385143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.767689 (E_RNA) where: Base-Base interactions energy: -232.813 where: short stacking energy: -108.494 Base-Backbone interact. energy: -0.594 local terms energy: -113.361240 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -33.661 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: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -343.954136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.954136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.683135 (E_RNA) where: Base-Base interactions energy: -235.117 where: short stacking energy: -108.045 Base-Backbone interact. energy: 0.588 local terms energy: -110.154213 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -316.161017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.161017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.618078 (E_RNA) where: Base-Base interactions energy: -219.783 where: short stacking energy: -96.741 Base-Backbone interact. energy: 0.933 local terms energy: -97.768498 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -26.337 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: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -397.706963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.706963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.866879 (E_RNA) where: Base-Base interactions energy: -260.982 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.057 local terms energy: -136.828811 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -38.778 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: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -381.652802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.652802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.710905 (E_RNA) where: Base-Base interactions energy: -254.797 where: short stacking energy: -116.040 Base-Backbone interact. energy: -0.001 local terms energy: -126.913204 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -375.826739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.826739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.074275 (E_RNA) where: Base-Base interactions energy: -253.187 where: short stacking energy: -117.993 Base-Backbone interact. energy: -0.294 local terms energy: -122.593413 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -376.283541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.283541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.460163 (E_RNA) where: Base-Base interactions energy: -266.608 where: short stacking energy: -124.831 Base-Backbone interact. energy: -0.219 local terms energy: -109.633348 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -365.694971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.694971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.849935 (E_RNA) where: Base-Base interactions energy: -244.408 where: short stacking energy: -107.506 Base-Backbone interact. energy: 0.002 local terms energy: -121.444365 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -358.849744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.849744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.925048 (E_RNA) where: Base-Base interactions energy: -237.621 where: short stacking energy: -105.976 Base-Backbone interact. energy: -0.047 local terms energy: -121.257458 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -344.661719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.661719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.210853 (E_RNA) where: Base-Base interactions energy: -241.116 where: short stacking energy: -106.382 Base-Backbone interact. energy: -0.002 local terms energy: -104.093103 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -29.574 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: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -340.934289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.934289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.356931 (E_RNA) where: Base-Base interactions energy: -225.759 where: short stacking energy: -92.005 Base-Backbone interact. energy: -0.003 local terms energy: -115.595015 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -33.548 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: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -330.806435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.806435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.992848 (E_RNA) where: Base-Base interactions energy: -228.170 where: short stacking energy: -104.648 Base-Backbone interact. energy: -0.096 local terms energy: -102.727695 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -338.494304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.494304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.566157 (E_RNA) where: Base-Base interactions energy: -235.838 where: short stacking energy: -102.289 Base-Backbone interact. energy: 0.457 local terms energy: -103.185226 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -396.312579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.312579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.322540 (E_RNA) where: Base-Base interactions energy: -268.113 where: short stacking energy: -122.564 Base-Backbone interact. energy: -0.651 local terms energy: -127.558303 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -394.903390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.903390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.180107 (E_RNA) where: Base-Base interactions energy: -275.111 where: short stacking energy: -115.849 Base-Backbone interact. energy: 0.705 local terms energy: -120.773958 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -34.258 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: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -384.765287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.765287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.921897 (E_RNA) where: Base-Base interactions energy: -259.259 where: short stacking energy: -115.023 Base-Backbone interact. energy: -2.661 local terms energy: -123.002437 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -371.842444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.842444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.942460 (E_RNA) where: Base-Base interactions energy: -258.886 where: short stacking energy: -117.245 Base-Backbone interact. energy: -0.006 local terms energy: -113.050108 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -362.494456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.494456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.509005 (E_RNA) where: Base-Base interactions energy: -246.187 where: short stacking energy: -104.872 Base-Backbone interact. energy: -0.045 local terms energy: -116.277045 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -351.577074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.577074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.938445 (E_RNA) where: Base-Base interactions energy: -236.203 where: short stacking energy: -94.384 Base-Backbone interact. energy: -0.253 local terms energy: -115.482411 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -32.510 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: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -369.649726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.649726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.668362 (E_RNA) where: Base-Base interactions energy: -246.502 where: short stacking energy: -114.094 Base-Backbone interact. energy: -0.309 local terms energy: -122.857864 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -36.482 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: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -339.186154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.186154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.230430 (E_RNA) where: Base-Base interactions energy: -226.614 where: short stacking energy: -99.987 Base-Backbone interact. energy: -0.501 local terms energy: -112.115459 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -29.593 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: 421 Temperature: 1.300000 Total energy: -345.145291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.145291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.386013 (E_RNA) where: Base-Base interactions energy: -226.503 where: short stacking energy: -101.934 Base-Backbone interact. energy: -0.090 local terms energy: -118.793305 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -325.898099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.898099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.456606 (E_RNA) where: Base-Base interactions energy: -227.066 where: short stacking energy: -99.026 Base-Backbone interact. energy: -0.164 local terms energy: -99.226440 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -389.318778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.318778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.352123 (E_RNA) where: Base-Base interactions energy: -273.918 where: short stacking energy: -119.629 Base-Backbone interact. energy: 1.427 local terms energy: -116.860973 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -391.654227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.654227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.816607 (E_RNA) where: Base-Base interactions energy: -259.645 where: short stacking energy: -120.272 Base-Backbone interact. energy: -0.033 local terms energy: -132.139340 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -376.660666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.660666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.729920 (E_RNA) where: Base-Base interactions energy: -252.185 where: short stacking energy: -112.534 Base-Backbone interact. energy: 0.817 local terms energy: -125.362588 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -373.499614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.499614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.363856 (E_RNA) where: Base-Base interactions energy: -257.489 where: short stacking energy: -117.895 Base-Backbone interact. energy: -0.456 local terms energy: -116.419058 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -36.336 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: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -355.632656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.632656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.032307 (E_RNA) where: Base-Base interactions energy: -250.581 where: short stacking energy: -104.050 Base-Backbone interact. energy: -0.759 local terms energy: -104.692681 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -363.101378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.101378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.323834 (E_RNA) where: Base-Base interactions energy: -253.174 where: short stacking energy: -108.450 Base-Backbone interact. energy: -0.185 local terms energy: -109.964208 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -32.556 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: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -341.036724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.036724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.433887 (E_RNA) where: Base-Base interactions energy: -229.242 where: short stacking energy: -101.211 Base-Backbone interact. energy: -0.009 local terms energy: -112.182523 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -341.557762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.557762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.840609 (E_RNA) where: Base-Base interactions energy: -235.380 where: short stacking energy: -101.100 Base-Backbone interact. energy: 0.397 local terms energy: -106.857543 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -335.064293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.064293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.403943 (E_RNA) where: Base-Base interactions energy: -229.561 where: short stacking energy: -103.315 Base-Backbone interact. energy: -0.154 local terms energy: -105.689242 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -324.224153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.224153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.557599 (E_RNA) where: Base-Base interactions energy: -222.481 where: short stacking energy: -95.628 Base-Backbone interact. energy: -0.437 local terms energy: -101.640102 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -400.267030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.267030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.380398 (E_RNA) where: Base-Base interactions energy: -276.455 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.004 local terms energy: -123.921315 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -380.237899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.237899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.376308 (E_RNA) where: Base-Base interactions energy: -264.583 where: short stacking energy: -122.030 Base-Backbone interact. energy: -0.922 local terms energy: -114.870717 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -36.114 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: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -379.842983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.842983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.890443 (E_RNA) where: Base-Base interactions energy: -262.494 where: short stacking energy: -115.190 Base-Backbone interact. energy: -0.259 local terms energy: -117.137449 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -32.715 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: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -362.836295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.836295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.253322 (E_RNA) where: Base-Base interactions energy: -245.840 where: short stacking energy: -102.883 Base-Backbone interact. energy: -0.007 local terms energy: -117.406065 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -33.691 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: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -375.781163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.781163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.941292 (E_RNA) where: Base-Base interactions energy: -247.321 where: short stacking energy: -116.704 Base-Backbone interact. energy: -0.743 local terms energy: -127.877342 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -37.874 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: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -363.209477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.209477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.407145 (E_RNA) where: Base-Base interactions energy: -243.444 where: short stacking energy: -111.533 Base-Backbone interact. energy: -2.591 local terms energy: -117.372108 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -354.053779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.053779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.130465 (E_RNA) where: Base-Base interactions energy: -250.287 where: short stacking energy: -108.544 Base-Backbone interact. energy: -0.751 local terms energy: -103.092950 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -335.009682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.009682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.726496 (E_RNA) where: Base-Base interactions energy: -225.609 where: short stacking energy: -112.521 Base-Backbone interact. energy: -0.022 local terms energy: -110.095393 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -333.431819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.431819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.595990 (E_RNA) where: Base-Base interactions energy: -222.712 where: short stacking energy: -89.872 Base-Backbone interact. energy: -0.599 local terms energy: -110.284605 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -29.848 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: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -340.978373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.978373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.453922 (E_RNA) where: Base-Base interactions energy: -242.325 where: short stacking energy: -103.307 Base-Backbone interact. energy: -0.059 local terms energy: -99.070160 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -31.561 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: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -393.787316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.787316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.062252 (E_RNA) where: Base-Base interactions energy: -261.164 where: short stacking energy: -124.164 Base-Backbone interact. energy: -1.414 local terms energy: -131.483665 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -396.441155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.441155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.550651 (E_RNA) where: Base-Base interactions energy: -268.609 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.019 local terms energy: -127.922058 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -375.085174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.085174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.192636 (E_RNA) where: Base-Base interactions energy: -253.124 where: short stacking energy: -118.268 Base-Backbone interact. energy: -0.378 local terms energy: -121.690766 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -369.839861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.839861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.969353 (E_RNA) where: Base-Base interactions energy: -254.820 where: short stacking energy: -117.513 Base-Backbone interact. energy: -0.020 local terms energy: -115.129527 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -36.467 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: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -367.164252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.164252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.386723 (E_RNA) where: Base-Base interactions energy: -248.468 where: short stacking energy: -105.888 Base-Backbone interact. energy: -0.655 local terms energy: -118.264441 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -350.047536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.047536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.179997 (E_RNA) where: Base-Base interactions energy: -241.077 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.094 local terms energy: -109.008588 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -29.402 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: 424 Temperature: 1.200000 Total energy: -352.055320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.055320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.269562 (E_RNA) where: Base-Base interactions energy: -251.452 where: short stacking energy: -110.149 Base-Backbone interact. energy: -0.658 local terms energy: -100.160067 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -33.770 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: 424 Temperature: 1.250000 Total energy: -342.444088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.444088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.937736 (E_RNA) where: Base-Base interactions energy: -236.711 where: short stacking energy: -102.336 Base-Backbone interact. energy: 0.237 local terms energy: -106.463042 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -343.232195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.232195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.369492 (E_RNA) where: Base-Base interactions energy: -230.691 where: short stacking energy: -103.989 Base-Backbone interact. energy: -0.724 local terms energy: -111.954219 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -32.028 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: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -283.833367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.833367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.201005 (E_RNA) where: Base-Base interactions energy: -195.333 where: short stacking energy: -78.714 Base-Backbone interact. energy: 0.110 local terms energy: -90.978534 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -388.742694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.742694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.898133 (E_RNA) where: Base-Base interactions energy: -265.068 where: short stacking energy: -118.546 Base-Backbone interact. energy: -0.013 local terms energy: -123.817861 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -382.043529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.043529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.324712 (E_RNA) where: Base-Base interactions energy: -252.148 where: short stacking energy: -120.788 Base-Backbone interact. energy: -0.248 local terms energy: -129.929024 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -368.014790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.014790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.078404 (E_RNA) where: Base-Base interactions energy: -253.287 where: short stacking energy: -112.748 Base-Backbone interact. energy: -0.020 local terms energy: -114.770921 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -34.110 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -381.221129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.221129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.721747 (E_RNA) where: Base-Base interactions energy: -256.743 where: short stacking energy: -118.367 Base-Backbone interact. energy: -0.007 local terms energy: -124.971195 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -36.426 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: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -368.463454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.463454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.600764 (E_RNA) where: Base-Base interactions energy: -246.087 where: short stacking energy: -114.620 Base-Backbone interact. energy: -0.021 local terms energy: -122.493376 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -360.325670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.325670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.442205 (E_RNA) where: Base-Base interactions energy: -250.636 where: short stacking energy: -120.040 Base-Backbone interact. energy: 1.469 local terms energy: -111.274886 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -334.320463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.320463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.519808 (E_RNA) where: Base-Base interactions energy: -230.972 where: short stacking energy: -96.254 Base-Backbone interact. energy: -0.372 local terms energy: -103.175499 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -343.601873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.601873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.647312 (E_RNA) where: Base-Base interactions energy: -236.502 where: short stacking energy: -98.728 Base-Backbone interact. energy: -0.008 local terms energy: -107.137730 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -332.716876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.716876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.444549 (E_RNA) where: Base-Base interactions energy: -227.616 where: short stacking energy: -102.792 Base-Backbone interact. energy: -0.139 local terms energy: -105.690142 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -32.303 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: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -323.347840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.347840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.609301 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -95.570 Base-Backbone interact. energy: -0.703 local terms energy: -101.642937 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -27.224 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: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -396.350828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.350828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.402142 (E_RNA) where: Base-Base interactions energy: -268.791 where: short stacking energy: -119.357 Base-Backbone interact. energy: -0.019 local terms energy: -127.592314 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -391.953130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.953130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.166356 (E_RNA) where: Base-Base interactions energy: -272.990 where: short stacking energy: -123.644 Base-Backbone interact. energy: -0.023 local terms energy: -119.152994 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -36.458 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: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -379.352359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.352359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.382769 (E_RNA) where: Base-Base interactions energy: -253.978 where: short stacking energy: -103.056 Base-Backbone interact. energy: -0.286 local terms energy: -125.118430 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -384.405660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.405660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.496519 (E_RNA) where: Base-Base interactions energy: -259.588 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.002 local terms energy: -124.905805 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -379.696877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.696877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.096499 (E_RNA) where: Base-Base interactions energy: -259.884 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.013 local terms energy: -120.199335 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -355.429146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.429146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.600886 (E_RNA) where: Base-Base interactions energy: -249.235 where: short stacking energy: -116.653 Base-Backbone interact. energy: -0.004 local terms energy: -106.361871 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -346.315793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.315793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.621195 (E_RNA) where: Base-Base interactions energy: -228.005 where: short stacking energy: -101.543 Base-Backbone interact. energy: -0.374 local terms energy: -118.242148 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -341.837528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.837528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.628979 (E_RNA) where: Base-Base interactions energy: -242.796 where: short stacking energy: -109.848 Base-Backbone interact. energy: -0.381 local terms energy: -99.452496 where: bonds (distance) C4'-P energy: -9.152 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -330.045843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.045843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.353591 (E_RNA) where: Base-Base interactions energy: -230.424 where: short stacking energy: -104.901 Base-Backbone interact. energy: -0.785 local terms energy: -99.144929 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -317.288944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.288944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.693945 (E_RNA) where: Base-Base interactions energy: -228.034 where: short stacking energy: -95.822 Base-Backbone interact. energy: 0.594 local terms energy: -90.253670 where: bonds (distance) C4'-P energy: -9.598 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -389.654760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.654760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.975655 (E_RNA) where: Base-Base interactions energy: -271.758 where: short stacking energy: -110.313 Base-Backbone interact. energy: -0.020 local terms energy: -118.197793 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -391.010605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.010605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.235348 (E_RNA) where: Base-Base interactions energy: -262.508 where: short stacking energy: -122.216 Base-Backbone interact. energy: -0.050 local terms energy: -128.677438 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -376.787097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.787097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.035335 (E_RNA) where: Base-Base interactions energy: -256.109 where: short stacking energy: -113.702 Base-Backbone interact. energy: -0.095 local terms energy: -120.831837 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -373.261437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.261437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.455982 (E_RNA) where: Base-Base interactions energy: -247.057 where: short stacking energy: -110.266 Base-Backbone interact. energy: -0.408 local terms energy: -125.990986 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -38.735 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: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -352.559363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.559363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.865453 (E_RNA) where: Base-Base interactions energy: -243.117 where: short stacking energy: -111.338 Base-Backbone interact. energy: -0.359 local terms energy: -109.388985 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -35.602 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -350.654040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.654040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.143740 (E_RNA) where: Base-Base interactions energy: -238.124 where: short stacking energy: -109.734 Base-Backbone interact. energy: -0.005 local terms energy: -113.015035 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -361.625402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.625402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.675736 (E_RNA) where: Base-Base interactions energy: -246.711 where: short stacking energy: -102.353 Base-Backbone interact. energy: -0.418 local terms energy: -114.547125 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -333.696100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.696100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.042683 (E_RNA) where: Base-Base interactions energy: -229.986 where: short stacking energy: -96.513 Base-Backbone interact. energy: -0.541 local terms energy: -103.515623 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -317.403209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.403209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.123248 (E_RNA) where: Base-Base interactions energy: -216.283 where: short stacking energy: -95.670 Base-Backbone interact. energy: -0.112 local terms energy: -101.728360 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -29.197 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: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -320.784693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.784693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.982373 (E_RNA) where: Base-Base interactions energy: -227.332 where: short stacking energy: -97.800 Base-Backbone interact. energy: -0.473 local terms energy: -93.177971 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -391.440228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.440228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.530744 (E_RNA) where: Base-Base interactions energy: -267.482 where: short stacking energy: -124.087 Base-Backbone interact. energy: -2.430 local terms energy: -121.618333 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -38.086 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: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -386.719703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.719703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.128977 (E_RNA) where: Base-Base interactions energy: -271.728 where: short stacking energy: -115.324 Base-Backbone interact. energy: -0.661 local terms energy: -114.739729 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -34.559 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: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -390.536066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.536066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.592176 (E_RNA) where: Base-Base interactions energy: -258.834 where: short stacking energy: -118.098 Base-Backbone interact. energy: -0.667 local terms energy: -131.091430 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -358.651761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.651761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.844356 (E_RNA) where: Base-Base interactions energy: -245.776 where: short stacking energy: -108.849 Base-Backbone interact. energy: -0.085 local terms energy: -112.982832 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -358.110696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.110696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.240031 (E_RNA) where: Base-Base interactions energy: -248.216 where: short stacking energy: -112.479 Base-Backbone interact. energy: -0.497 local terms energy: -109.526809 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -355.635054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.635054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.736746 (E_RNA) where: Base-Base interactions energy: -239.566 where: short stacking energy: -108.788 Base-Backbone interact. energy: -0.649 local terms energy: -115.521067 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -34.828 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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -342.644232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.644232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.876697 (E_RNA) where: Base-Base interactions energy: -235.673 where: short stacking energy: -104.595 Base-Backbone interact. energy: -0.008 local terms energy: -107.195582 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -342.072844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.072844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.223118 (E_RNA) where: Base-Base interactions energy: -235.611 where: short stacking energy: -97.682 Base-Backbone interact. energy: -0.040 local terms energy: -106.572423 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -31.744 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: 428 Temperature: 1.300000 Total energy: -327.081502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.081502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.509200 (E_RNA) where: Base-Base interactions energy: -223.114 where: short stacking energy: -103.949 Base-Backbone interact. energy: -0.091 local terms energy: -105.304092 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -313.949456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.949456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.684197 (E_RNA) where: Base-Base interactions energy: -212.368 where: short stacking energy: -93.073 Base-Backbone interact. energy: 0.401 local terms energy: -103.717736 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -390.993304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.993304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.110320 (E_RNA) where: Base-Base interactions energy: -271.552 where: short stacking energy: -117.790 Base-Backbone interact. energy: -0.222 local terms energy: -119.335839 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -388.172806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.172806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.316316 (E_RNA) where: Base-Base interactions energy: -268.436 where: short stacking energy: -125.350 Base-Backbone interact. energy: -0.001 local terms energy: -119.879228 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -34.986 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -383.225404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.225404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.432393 (E_RNA) where: Base-Base interactions energy: -268.603 where: short stacking energy: -124.584 Base-Backbone interact. energy: -0.360 local terms energy: -114.469004 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -357.295994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.295994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.510110 (E_RNA) where: Base-Base interactions energy: -247.244 where: short stacking energy: -109.425 Base-Backbone interact. energy: -0.323 local terms energy: -109.943208 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -359.540392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.540392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.562948 (E_RNA) where: Base-Base interactions energy: -240.278 where: short stacking energy: -101.817 Base-Backbone interact. energy: -0.012 local terms energy: -119.273762 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -355.419077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.419077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.879910 (E_RNA) where: Base-Base interactions energy: -236.665 where: short stacking energy: -102.660 Base-Backbone interact. energy: -0.009 local terms energy: -119.205847 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -33.616 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: 429 Temperature: 1.200000 Total energy: -357.886914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.886914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.940008 (E_RNA) where: Base-Base interactions energy: -250.860 where: short stacking energy: -110.285 Base-Backbone interact. energy: -0.075 local terms energy: -107.004684 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -33.307 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: 429 Temperature: 1.250000 Total energy: -333.611991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.611991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.878586 (E_RNA) where: Base-Base interactions energy: -230.390 where: short stacking energy: -102.575 Base-Backbone interact. energy: -0.099 local terms energy: -103.390193 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -339.928402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.928402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.241951 (E_RNA) where: Base-Base interactions energy: -230.774 where: short stacking energy: -104.005 Base-Backbone interact. energy: -0.005 local terms energy: -109.463171 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -314.078836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.078836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.437986 (E_RNA) where: Base-Base interactions energy: -215.101 where: short stacking energy: -99.039 Base-Backbone interact. energy: -0.106 local terms energy: -99.230951 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -395.908052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.908052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.072900 (E_RNA) where: Base-Base interactions energy: -266.051 where: short stacking energy: -110.316 Base-Backbone interact. energy: -0.117 local terms energy: -129.905414 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -33.326 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: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -386.652980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.652980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.814584 (E_RNA) where: Base-Base interactions energy: -265.599 where: short stacking energy: -116.999 Base-Backbone interact. energy: -0.067 local terms energy: -121.148164 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -381.859039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.859039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.880949 (E_RNA) where: Base-Base interactions energy: -257.364 where: short stacking energy: -113.127 Base-Backbone interact. energy: -0.198 local terms energy: -124.319855 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -379.098309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.098309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.178736 (E_RNA) where: Base-Base interactions energy: -252.460 where: short stacking energy: -115.273 Base-Backbone interact. energy: -0.157 local terms energy: -126.561168 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -356.512412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.512412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.898032 (E_RNA) where: Base-Base interactions energy: -242.160 where: short stacking energy: -98.231 Base-Backbone interact. energy: -0.340 local terms energy: -114.397963 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -353.684965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.684965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.761172 (E_RNA) where: Base-Base interactions energy: -239.280 where: short stacking energy: -108.861 Base-Backbone interact. energy: 0.640 local terms energy: -116.120631 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -34.247 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: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -353.877471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.877471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.052168 (E_RNA) where: Base-Base interactions energy: -237.370 where: short stacking energy: -100.112 Base-Backbone interact. energy: -1.806 local terms energy: -114.876210 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -34.280 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: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -334.204932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.204932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.586760 (E_RNA) where: Base-Base interactions energy: -220.808 where: short stacking energy: -97.423 Base-Backbone interact. energy: -0.434 local terms energy: -113.344992 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -27.214 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: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -330.816462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.816462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.384674 (E_RNA) where: Base-Base interactions energy: -235.172 where: short stacking energy: -106.546 Base-Backbone interact. energy: -0.006 local terms energy: -96.206406 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -4.760 tors. eta vs tors. theta energy: -34.290 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: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -296.088455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.088455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.526567 (E_RNA) where: Base-Base interactions energy: -208.489 where: short stacking energy: -89.654 Base-Backbone interact. energy: -0.894 local terms energy: -87.143829 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -21.255 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: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -394.221849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.221849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.282052 (E_RNA) where: Base-Base interactions energy: -266.844 where: short stacking energy: -124.988 Base-Backbone interact. energy: -0.592 local terms energy: -126.846162 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -35.603 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: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -382.101173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.101173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.210948 (E_RNA) where: Base-Base interactions energy: -259.027 where: short stacking energy: -117.906 Base-Backbone interact. energy: -0.244 local terms energy: -122.939478 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -379.974298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.974298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.082846 (E_RNA) where: Base-Base interactions energy: -255.660 where: short stacking energy: -117.493 Base-Backbone interact. energy: -0.013 local terms energy: -124.409463 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -369.555055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.555055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.599015 (E_RNA) where: Base-Base interactions energy: -261.730 where: short stacking energy: -110.897 Base-Backbone interact. energy: -0.043 local terms energy: -107.825835 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -35.088 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: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -359.125430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.125430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.643032 (E_RNA) where: Base-Base interactions energy: -239.981 where: short stacking energy: -107.605 Base-Backbone interact. energy: -0.010 local terms energy: -119.652445 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -32.620 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: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -350.767712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.767712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.914663 (E_RNA) where: Base-Base interactions energy: -233.138 where: short stacking energy: -95.851 Base-Backbone interact. energy: -0.134 local terms energy: -117.642146 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -28.252 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: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -355.595679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.595679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.847197 (E_RNA) where: Base-Base interactions energy: -237.426 where: short stacking energy: -99.618 Base-Backbone interact. energy: -0.411 local terms energy: -118.009547 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -32.571 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: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -352.953849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.953849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.153233 (E_RNA) where: Base-Base interactions energy: -243.627 where: short stacking energy: -95.533 Base-Backbone interact. energy: -0.122 local terms energy: -109.404627 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -316.116774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.116774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.568593 (E_RNA) where: Base-Base interactions energy: -215.984 where: short stacking energy: -89.821 Base-Backbone interact. energy: -0.417 local terms energy: -100.167923 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -283.212394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.212394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.874106 (E_RNA) where: Base-Base interactions energy: -198.297 where: short stacking energy: -81.618 Base-Backbone interact. energy: -0.068 local terms energy: -85.509857 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -383.485146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.485146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.615059 (E_RNA) where: Base-Base interactions energy: -261.684 where: short stacking energy: -113.532 Base-Backbone interact. energy: -0.002 local terms energy: -121.928943 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -32.228 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: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -389.798215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.798215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.897271 (E_RNA) where: Base-Base interactions energy: -261.793 where: short stacking energy: -117.223 Base-Backbone interact. energy: 0.441 local terms energy: -128.544936 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -31.673 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: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -390.021163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.021163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.106507 (E_RNA) where: Base-Base interactions energy: -263.551 where: short stacking energy: -124.033 Base-Backbone interact. energy: -0.308 local terms energy: -126.247325 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -379.762167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.762167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.001545 (E_RNA) where: Base-Base interactions energy: -257.926 where: short stacking energy: -116.072 Base-Backbone interact. energy: -0.318 local terms energy: -121.757604 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -35.392 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -354.680912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.680912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.777605 (E_RNA) where: Base-Base interactions energy: -244.668 where: short stacking energy: -104.111 Base-Backbone interact. energy: -0.136 local terms energy: -109.973943 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -345.035627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.035627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.251980 (E_RNA) where: Base-Base interactions energy: -239.501 where: short stacking energy: -100.428 Base-Backbone interact. energy: -0.005 local terms energy: -105.746327 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -343.198767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.198767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.376049 (E_RNA) where: Base-Base interactions energy: -231.915 where: short stacking energy: -107.578 Base-Backbone interact. energy: -0.002 local terms energy: -111.459512 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -30.835 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: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -343.315287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.315287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.952986 (E_RNA) where: Base-Base interactions energy: -229.531 where: short stacking energy: -99.912 Base-Backbone interact. energy: -0.030 local terms energy: -114.392985 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -33.987 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: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -328.845319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.845319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.165567 (E_RNA) where: Base-Base interactions energy: -230.815 where: short stacking energy: -104.097 Base-Backbone interact. energy: -0.619 local terms energy: -97.731650 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -286.200329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.200329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.991358 (E_RNA) where: Base-Base interactions energy: -188.061 where: short stacking energy: -78.920 Base-Backbone interact. energy: -0.034 local terms energy: -98.895675 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -390.768225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.768225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.057836 (E_RNA) where: Base-Base interactions energy: -260.738 where: short stacking energy: -116.037 Base-Backbone interact. energy: 2.010 local terms energy: -132.329292 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -37.459 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: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -383.634865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.634865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.832439 (E_RNA) where: Base-Base interactions energy: -265.241 where: short stacking energy: -119.990 Base-Backbone interact. energy: -0.614 local terms energy: -117.978073 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -31.850 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: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -369.518111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.518111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.318959 (E_RNA) where: Base-Base interactions energy: -251.965 where: short stacking energy: -111.653 Base-Backbone interact. energy: -1.222 local terms energy: -117.131286 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -33.085 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: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -367.801831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.801831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.823094 (E_RNA) where: Base-Base interactions energy: -257.566 where: short stacking energy: -113.626 Base-Backbone interact. energy: -0.093 local terms energy: -110.164258 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -32.268 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: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -360.647119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.647119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.024968 (E_RNA) where: Base-Base interactions energy: -246.456 where: short stacking energy: -105.952 Base-Backbone interact. energy: -0.889 local terms energy: -113.679696 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -352.859807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.859807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.192786 (E_RNA) where: Base-Base interactions energy: -241.467 where: short stacking energy: -105.136 Base-Backbone interact. energy: 0.087 local terms energy: -111.812943 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -339.372196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.372196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.576463 (E_RNA) where: Base-Base interactions energy: -238.029 where: short stacking energy: -102.053 Base-Backbone interact. energy: -0.004 local terms energy: -101.543743 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -343.903487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.903487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.331287 (E_RNA) where: Base-Base interactions energy: -233.913 where: short stacking energy: -97.055 Base-Backbone interact. energy: -0.096 local terms energy: -110.322669 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -336.181767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.181767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.488575 (E_RNA) where: Base-Base interactions energy: -237.150 where: short stacking energy: -110.650 Base-Backbone interact. energy: -0.263 local terms energy: -99.075925 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -316.996866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.996866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.503230 (E_RNA) where: Base-Base interactions energy: -210.655 where: short stacking energy: -91.707 Base-Backbone interact. energy: -0.650 local terms energy: -106.198582 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -403.739763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.739763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.826028 (E_RNA) where: Base-Base interactions energy: -271.331 where: short stacking energy: -121.519 Base-Backbone interact. energy: -0.499 local terms energy: -131.995910 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -374.027595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.027595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.094920 (E_RNA) where: Base-Base interactions energy: -256.275 where: short stacking energy: -111.353 Base-Backbone interact. energy: -0.649 local terms energy: -117.171032 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -383.132669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.132669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.311996 (E_RNA) where: Base-Base interactions energy: -263.855 where: short stacking energy: -122.067 Base-Backbone interact. energy: -0.538 local terms energy: -118.919570 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -377.281302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.281302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.574164 (E_RNA) where: Base-Base interactions energy: -253.107 where: short stacking energy: -114.943 Base-Backbone interact. energy: -1.735 local terms energy: -122.731517 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -358.266640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.266640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.430400 (E_RNA) where: Base-Base interactions energy: -248.650 where: short stacking energy: -100.469 Base-Backbone interact. energy: -0.090 local terms energy: -109.690684 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -347.931056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.931056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.264825 (E_RNA) where: Base-Base interactions energy: -242.209 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.024 local terms energy: -106.031488 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -320.000189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.000189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.153091 (E_RNA) where: Base-Base interactions energy: -222.939 where: short stacking energy: -90.298 Base-Backbone interact. energy: -0.295 local terms energy: -96.919079 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -335.035176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.035176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.248617 (E_RNA) where: Base-Base interactions energy: -236.813 where: short stacking energy: -100.309 Base-Backbone interact. energy: -0.041 local terms energy: -98.394848 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -332.977854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.977854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.214326 (E_RNA) where: Base-Base interactions energy: -219.696 where: short stacking energy: -96.828 Base-Backbone interact. energy: -1.398 local terms energy: -112.120718 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -33.800 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: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -313.692604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.692604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.621877 (E_RNA) where: Base-Base interactions energy: -215.535 where: short stacking energy: -96.978 Base-Backbone interact. energy: -0.089 local terms energy: -98.998309 where: bonds (distance) C4'-P energy: -8.363 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -30.220 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: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -396.311666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.311666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.442350 (E_RNA) where: Base-Base interactions energy: -264.974 where: short stacking energy: -120.150 Base-Backbone interact. energy: -0.068 local terms energy: -131.400402 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -380.913486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.913486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.174134 (E_RNA) where: Base-Base interactions energy: -257.284 where: short stacking energy: -120.951 Base-Backbone interact. energy: -0.322 local terms energy: -123.568476 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -372.447180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.447180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.588366 (E_RNA) where: Base-Base interactions energy: -251.781 where: short stacking energy: -118.112 Base-Backbone interact. energy: -0.600 local terms energy: -120.206990 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -36.912 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: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -373.971129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.971129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.451708 (E_RNA) where: Base-Base interactions energy: -257.569 where: short stacking energy: -119.834 Base-Backbone interact. energy: -0.102 local terms energy: -116.780370 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -362.922321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.922321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.990200 (E_RNA) where: Base-Base interactions energy: -246.065 where: short stacking energy: -109.371 Base-Backbone interact. energy: -0.651 local terms energy: -116.274766 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -357.574827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.574827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.797336 (E_RNA) where: Base-Base interactions energy: -244.978 where: short stacking energy: -103.160 Base-Backbone interact. energy: -0.722 local terms energy: -112.097283 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -35.197 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: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -341.796835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.796835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.920351 (E_RNA) where: Base-Base interactions energy: -238.418 where: short stacking energy: -103.509 Base-Backbone interact. energy: 0.374 local terms energy: -103.875615 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -340.875320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.875320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.102863 (E_RNA) where: Base-Base interactions energy: -235.946 where: short stacking energy: -107.276 Base-Backbone interact. energy: -0.151 local terms energy: -105.005617 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -341.566401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.566401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.670740 (E_RNA) where: Base-Base interactions energy: -233.739 where: short stacking energy: -102.489 Base-Backbone interact. energy: -0.009 local terms energy: -107.923028 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -35.582 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: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -328.559527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.559527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.798903 (E_RNA) where: Base-Base interactions energy: -221.687 where: short stacking energy: -87.417 Base-Backbone interact. energy: -0.025 local terms energy: -107.086290 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -32.771 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: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -394.503336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.503336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.630233 (E_RNA) where: Base-Base interactions energy: -261.877 where: short stacking energy: -120.573 Base-Backbone interact. energy: -0.125 local terms energy: -132.628693 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -381.063314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.063314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.520833 (E_RNA) where: Base-Base interactions energy: -253.713 where: short stacking energy: -112.779 Base-Backbone interact. energy: 0.260 local terms energy: -128.067479 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -35.235 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: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -386.649358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.649358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.733342 (E_RNA) where: Base-Base interactions energy: -266.071 where: short stacking energy: -127.331 Base-Backbone interact. energy: -0.641 local terms energy: -120.021586 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -364.649931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.847639 (E_RNA) where: Base-Base interactions energy: -252.403 where: short stacking energy: -109.266 Base-Backbone interact. energy: -0.079 local terms energy: -112.365068 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -32.681 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: 436 Temperature: 1.100000 Total energy: -359.737148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.737148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.900127 (E_RNA) where: Base-Base interactions energy: -250.646 where: short stacking energy: -104.937 Base-Backbone interact. energy: -0.406 local terms energy: -108.848032 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -36.779 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: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -358.809006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.809006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.937377 (E_RNA) where: Base-Base interactions energy: -248.084 where: short stacking energy: -98.662 Base-Backbone interact. energy: -0.061 local terms energy: -110.792519 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -29.494 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: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -357.736085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.736085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.450049 (E_RNA) where: Base-Base interactions energy: -236.797 where: short stacking energy: -99.745 Base-Backbone interact. energy: -0.261 local terms energy: -121.392021 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -360.022743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.022743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.301916 (E_RNA) where: Base-Base interactions energy: -242.491 where: short stacking energy: -111.433 Base-Backbone interact. energy: -0.041 local terms energy: -117.769914 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -345.355733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.355733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.548121 (E_RNA) where: Base-Base interactions energy: -235.944 where: short stacking energy: -107.738 Base-Backbone interact. energy: -0.682 local terms energy: -108.921320 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -321.297994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.297994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.496771 (E_RNA) where: Base-Base interactions energy: -230.226 where: short stacking energy: -96.890 Base-Backbone interact. energy: 0.446 local terms energy: -91.716774 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -391.643246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.643246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.727275 (E_RNA) where: Base-Base interactions energy: -261.174 where: short stacking energy: -117.049 Base-Backbone interact. energy: -0.084 local terms energy: -130.470153 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -385.360393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.360393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.485979 (E_RNA) where: Base-Base interactions energy: -263.798 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.305 local terms energy: -121.382542 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -33.621 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -374.400109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.400109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.078369 (E_RNA) where: Base-Base interactions energy: -250.795 where: short stacking energy: -117.218 Base-Backbone interact. energy: -0.079 local terms energy: -124.204349 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -36.726 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: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -365.658348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.658348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.931988 (E_RNA) where: Base-Base interactions energy: -247.570 where: short stacking energy: -106.464 Base-Backbone interact. energy: -0.063 local terms energy: -118.298642 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -363.207443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.207443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.604241 (E_RNA) where: Base-Base interactions energy: -242.263 where: short stacking energy: -113.476 Base-Backbone interact. energy: -0.592 local terms energy: -120.750050 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -38.593 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: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -366.593443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.593443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.702896 (E_RNA) where: Base-Base interactions energy: -244.034 where: short stacking energy: -114.052 Base-Backbone interact. energy: -0.185 local terms energy: -122.483374 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -340.126664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.126664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.351882 (E_RNA) where: Base-Base interactions energy: -235.152 where: short stacking energy: -93.869 Base-Backbone interact. energy: -0.121 local terms energy: -105.079181 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -28.790 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: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -334.292917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.292917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.587821 (E_RNA) where: Base-Base interactions energy: -223.635 where: short stacking energy: -99.011 Base-Backbone interact. energy: -0.038 local terms energy: -110.914291 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -27.460 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: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -328.501337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.501337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.663335 (E_RNA) where: Base-Base interactions energy: -234.741 where: short stacking energy: -97.500 Base-Backbone interact. energy: -0.669 local terms energy: -93.253351 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -29.340 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: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -312.404044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.404044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.156605 (E_RNA) where: Base-Base interactions energy: -218.715 where: short stacking energy: -97.666 Base-Backbone interact. energy: -0.990 local terms energy: -93.451185 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -386.801734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.801734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.179883 (E_RNA) where: Base-Base interactions energy: -260.254 where: short stacking energy: -123.480 Base-Backbone interact. energy: -0.005 local terms energy: -126.920722 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -39.013 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: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -394.662320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.662320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.989837 (E_RNA) where: Base-Base interactions energy: -274.599 where: short stacking energy: -121.144 Base-Backbone interact. energy: 0.008 local terms energy: -120.399207 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -37.941 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: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -367.410597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.410597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.708781 (E_RNA) where: Base-Base interactions energy: -246.847 where: short stacking energy: -114.010 Base-Backbone interact. energy: -0.055 local terms energy: -120.806694 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -34.266 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: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -371.400302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.400302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.636745 (E_RNA) where: Base-Base interactions energy: -246.419 where: short stacking energy: -113.166 Base-Backbone interact. energy: -0.003 local terms energy: -125.214053 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -371.019178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.019178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.075919 (E_RNA) where: Base-Base interactions energy: -254.630 where: short stacking energy: -108.372 Base-Backbone interact. energy: -0.729 local terms energy: -115.717327 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -350.375865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.375865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.507660 (E_RNA) where: Base-Base interactions energy: -233.086 where: short stacking energy: -96.932 Base-Backbone interact. energy: -0.074 local terms energy: -117.348009 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -29.792 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: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -362.313971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.313971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.470820 (E_RNA) where: Base-Base interactions energy: -266.543 where: short stacking energy: -117.097 Base-Backbone interact. energy: -0.001 local terms energy: -95.927188 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -34.123 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: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -345.901994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.901994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.128236 (E_RNA) where: Base-Base interactions energy: -237.115 where: short stacking energy: -107.012 Base-Backbone interact. energy: -0.003 local terms energy: -109.010358 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -33.064 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: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -337.231671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.231671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.403589 (E_RNA) where: Base-Base interactions energy: -231.345 where: short stacking energy: -101.865 Base-Backbone interact. energy: -0.157 local terms energy: -105.901800 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -31.735 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: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -319.505316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.505316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.557342 (E_RNA) where: Base-Base interactions energy: -229.102 where: short stacking energy: -95.161 Base-Backbone interact. energy: -0.189 local terms energy: -90.266543 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -26.777 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: 439 Temperature: 0.900000 Total energy: -391.047987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.047987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.444041 (E_RNA) where: Base-Base interactions energy: -265.822 where: short stacking energy: -120.952 Base-Backbone interact. energy: -0.998 local terms energy: -124.623482 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -36.344 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: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -373.781122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.781122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.827310 (E_RNA) where: Base-Base interactions energy: -249.096 where: short stacking energy: -103.941 Base-Backbone interact. energy: -0.106 local terms energy: -124.625111 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -375.570034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.570034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.693981 (E_RNA) where: Base-Base interactions energy: -254.612 where: short stacking energy: -117.824 Base-Backbone interact. energy: -0.363 local terms energy: -120.718271 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -378.602001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.602001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.619682 (E_RNA) where: Base-Base interactions energy: -265.889 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.087 local terms energy: -112.644334 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -366.633726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.633726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.652506 (E_RNA) where: Base-Base interactions energy: -248.658 where: short stacking energy: -107.745 Base-Backbone interact. energy: -0.361 local terms energy: -117.633266 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -362.613205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.613205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.743620 (E_RNA) where: Base-Base interactions energy: -250.002 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.238 local terms energy: -112.503102 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -345.865951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.865951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.108758 (E_RNA) where: Base-Base interactions energy: -238.614 where: short stacking energy: -108.451 Base-Backbone interact. energy: -0.003 local terms energy: -107.491220 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -341.158599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.158599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.649742 (E_RNA) where: Base-Base interactions energy: -242.343 where: short stacking energy: -103.428 Base-Backbone interact. energy: -0.063 local terms energy: -99.243298 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -32.221 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: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -325.739999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.739999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.890013 (E_RNA) where: Base-Base interactions energy: -224.325 where: short stacking energy: -89.145 Base-Backbone interact. energy: 0.075 local terms energy: -101.640424 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -30.536 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: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -335.073289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.073289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.506008 (E_RNA) where: Base-Base interactions energy: -225.993 where: short stacking energy: -95.142 Base-Backbone interact. energy: -0.144 local terms energy: -109.368486 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -382.550464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.550464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.612988 (E_RNA) where: Base-Base interactions energy: -253.077 where: short stacking energy: -110.251 Base-Backbone interact. energy: -0.816 local terms energy: -128.720094 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -32.136 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: 440 Temperature: 0.950000 Total energy: -384.344448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.344448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.423613 (E_RNA) where: Base-Base interactions energy: -266.118 where: short stacking energy: -118.500 Base-Backbone interact. energy: -0.988 local terms energy: -117.317638 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -370.864145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.864145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.283479 (E_RNA) where: Base-Base interactions energy: -255.644 where: short stacking energy: -111.500 Base-Backbone interact. energy: -0.488 local terms energy: -115.151807 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -374.114831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.114831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.360798 (E_RNA) where: Base-Base interactions energy: -251.882 where: short stacking energy: -112.771 Base-Backbone interact. energy: -0.310 local terms energy: -122.168475 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -366.518006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.518006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.621533 (E_RNA) where: Base-Base interactions energy: -246.008 where: short stacking energy: -114.171 Base-Backbone interact. energy: -0.003 local terms energy: -120.610159 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -34.157 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: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -364.944975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.944975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.136793 (E_RNA) where: Base-Base interactions energy: -250.285 where: short stacking energy: -115.412 Base-Backbone interact. energy: -0.115 local terms energy: -114.737355 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -350.833008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.833008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.168597 (E_RNA) where: Base-Base interactions energy: -230.940 where: short stacking energy: -91.947 Base-Backbone interact. energy: -0.743 local terms energy: -119.486180 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -32.356 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: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -348.065154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.065154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.225141 (E_RNA) where: Base-Base interactions energy: -245.266 where: short stacking energy: -97.865 Base-Backbone interact. energy: -0.048 local terms energy: -102.911424 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -335.250139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.250139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.534421 (E_RNA) where: Base-Base interactions energy: -230.670 where: short stacking energy: -94.827 Base-Backbone interact. energy: -0.232 local terms energy: -104.632725 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -30.063 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: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -319.445927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.445927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.625793 (E_RNA) where: Base-Base interactions energy: -214.814 where: short stacking energy: -93.230 Base-Backbone interact. energy: -0.087 local terms energy: -104.724984 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -32.213 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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -390.770521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.770521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.770521 (E_RNA) where: Base-Base interactions energy: -265.463 where: short stacking energy: -121.894 Base-Backbone interact. energy: 2.467 local terms energy: -127.774096 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -379.613869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.613869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.643846 (E_RNA) where: Base-Base interactions energy: -260.026 where: short stacking energy: -117.970 Base-Backbone interact. energy: -0.104 local terms energy: -119.514559 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -372.672354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.672354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.910897 (E_RNA) where: Base-Base interactions energy: -248.546 where: short stacking energy: -111.006 Base-Backbone interact. energy: -0.003 local terms energy: -124.361289 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -35.465 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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -362.714708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.714708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.793264 (E_RNA) where: Base-Base interactions energy: -250.274 where: short stacking energy: -111.051 Base-Backbone interact. energy: -1.888 local terms energy: -110.631884 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -31.680 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: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -363.284152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.284152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.565761 (E_RNA) where: Base-Base interactions energy: -258.944 where: short stacking energy: -113.287 Base-Backbone interact. energy: -0.013 local terms energy: -104.608765 where: bonds (distance) C4'-P energy: -8.168 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -359.896186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.896186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.029691 (E_RNA) where: Base-Base interactions energy: -244.485 where: short stacking energy: -110.857 Base-Backbone interact. energy: -0.412 local terms energy: -115.133031 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -36.088 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: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -344.852868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.852868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.950469 (E_RNA) where: Base-Base interactions energy: -235.896 where: short stacking energy: -102.982 Base-Backbone interact. energy: -0.008 local terms energy: -109.045971 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -29.267 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: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -351.613483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.613483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.902372 (E_RNA) where: Base-Base interactions energy: -239.539 where: short stacking energy: -103.360 Base-Backbone interact. energy: -1.237 local terms energy: -111.126322 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -34.212 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: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -336.362848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.362848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.999484 (E_RNA) where: Base-Base interactions energy: -232.879 where: short stacking energy: -104.507 Base-Backbone interact. energy: -0.070 local terms energy: -104.050609 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -330.821424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.821424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.016589 (E_RNA) where: Base-Base interactions energy: -219.429 where: short stacking energy: -96.469 Base-Backbone interact. energy: -0.003 local terms energy: -111.585149 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -31.055 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: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -386.162045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.162045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.200916 (E_RNA) where: Base-Base interactions energy: -264.732 where: short stacking energy: -114.711 Base-Backbone interact. energy: -0.995 local terms energy: -120.473999 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -33.232 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: 442 Temperature: 0.950000 Total energy: -386.731158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.731158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.857419 (E_RNA) where: Base-Base interactions energy: -260.815 where: short stacking energy: -124.765 Base-Backbone interact. energy: -0.321 local terms energy: -125.721998 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -36.440 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: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -386.714083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.714083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.994319 (E_RNA) where: Base-Base interactions energy: -262.304 where: short stacking energy: -123.858 Base-Backbone interact. energy: -0.576 local terms energy: -124.114291 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -368.271102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.271102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.252355 (E_RNA) where: Base-Base interactions energy: -249.487 where: short stacking energy: -109.063 Base-Backbone interact. energy: -0.304 local terms energy: -119.460756 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -362.344021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.344021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.448245 (E_RNA) where: Base-Base interactions energy: -246.971 where: short stacking energy: -114.159 Base-Backbone interact. energy: -0.078 local terms energy: -115.398416 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -357.366203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.366203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.556077 (E_RNA) where: Base-Base interactions energy: -243.777 where: short stacking energy: -105.188 Base-Backbone interact. energy: 0.256 local terms energy: -114.034551 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -36.416 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: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -351.886130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.886130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.511792 (E_RNA) where: Base-Base interactions energy: -243.147 where: short stacking energy: -107.893 Base-Backbone interact. energy: -0.240 local terms energy: -109.124570 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -32.739 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: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -306.063644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.063644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.560744 (E_RNA) where: Base-Base interactions energy: -213.387 where: short stacking energy: -91.133 Base-Backbone interact. energy: -0.007 local terms energy: -93.167437 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -331.655654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.655654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.017105 (E_RNA) where: Base-Base interactions energy: -222.557 where: short stacking energy: -103.653 Base-Backbone interact. energy: -0.816 local terms energy: -108.644348 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -32.834 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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -327.088579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.088579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.444465 (E_RNA) where: Base-Base interactions energy: -218.916 where: short stacking energy: -94.229 Base-Backbone interact. energy: -0.037 local terms energy: -108.492016 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -384.531346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.531346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.929358 (E_RNA) where: Base-Base interactions energy: -267.992 where: short stacking energy: -119.915 Base-Backbone interact. energy: -0.079 local terms energy: -116.857889 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -377.097235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.097235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.241741 (E_RNA) where: Base-Base interactions energy: -254.540 where: short stacking energy: -117.905 Base-Backbone interact. energy: -0.039 local terms energy: -122.662741 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -37.192 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -367.355948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.355948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.914228 (E_RNA) where: Base-Base interactions energy: -249.379 where: short stacking energy: -105.463 Base-Backbone interact. energy: -0.097 local terms energy: -118.438449 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -32.508 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: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -371.565125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.565125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.620577 (E_RNA) where: Base-Base interactions energy: -254.134 where: short stacking energy: -111.805 Base-Backbone interact. energy: -0.002 local terms energy: -117.484392 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -327.399806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.399806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.857079 (E_RNA) where: Base-Base interactions energy: -222.399 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.104 local terms energy: -105.354506 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -26.815 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: 443 Temperature: 1.150000 Total energy: -362.969839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.969839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.165777 (E_RNA) where: Base-Base interactions energy: -256.337 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.017 local terms energy: -106.811792 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -37.560 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: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -346.751309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.751309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.859780 (E_RNA) where: Base-Base interactions energy: -233.750 where: short stacking energy: -98.070 Base-Backbone interact. energy: -0.071 local terms energy: -113.038390 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -344.226700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.226700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.423735 (E_RNA) where: Base-Base interactions energy: -222.644 where: short stacking energy: -101.449 Base-Backbone interact. energy: -0.108 local terms energy: -121.671999 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -34.431 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: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -303.305518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.305518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.494963 (E_RNA) where: Base-Base interactions energy: -209.340 where: short stacking energy: -98.272 Base-Backbone interact. energy: -0.105 local terms energy: -95.049858 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -330.523590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.523590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.985427 (E_RNA) where: Base-Base interactions energy: -218.608 where: short stacking energy: -91.307 Base-Backbone interact. energy: -0.058 local terms energy: -112.319037 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -391.758059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.758059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.806451 (E_RNA) where: Base-Base interactions energy: -273.265 where: short stacking energy: -127.241 Base-Backbone interact. energy: -0.421 local terms energy: -118.119982 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -36.805 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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -371.090309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.090309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.232912 (E_RNA) where: Base-Base interactions energy: -252.358 where: short stacking energy: -115.789 Base-Backbone interact. energy: -0.055 local terms energy: -118.819799 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -387.007861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.007861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.255159 (E_RNA) where: Base-Base interactions energy: -263.414 where: short stacking energy: -116.399 Base-Backbone interact. energy: -0.874 local terms energy: -122.966799 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -35.863 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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -377.109642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.109642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.317523 (E_RNA) where: Base-Base interactions energy: -258.423 where: short stacking energy: -117.840 Base-Backbone interact. energy: -0.005 local terms energy: -118.890019 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -355.091875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.091875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.120239 (E_RNA) where: Base-Base interactions energy: -250.943 where: short stacking energy: -108.712 Base-Backbone interact. energy: -0.038 local terms energy: -104.139193 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -33.876 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: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -343.468069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.468069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.569660 (E_RNA) where: Base-Base interactions energy: -244.011 where: short stacking energy: -105.127 Base-Backbone interact. energy: -0.093 local terms energy: -99.465828 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -30.450 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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -347.091099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.091099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.305726 (E_RNA) where: Base-Base interactions energy: -236.461 where: short stacking energy: -109.106 Base-Backbone interact. energy: 2.523 local terms energy: -113.368182 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -30.633 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: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -343.419594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.419594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.713014 (E_RNA) where: Base-Base interactions energy: -240.898 where: short stacking energy: -111.076 Base-Backbone interact. energy: -0.789 local terms energy: -102.025577 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -33.131 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: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -321.166944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.166944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.191937 (E_RNA) where: Base-Base interactions energy: -214.087 where: short stacking energy: -87.757 Base-Backbone interact. energy: -0.325 local terms energy: -106.779723 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -306.416677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.416677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.596064 (E_RNA) where: Base-Base interactions energy: -213.487 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.023 local terms energy: -94.086129 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -386.353210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.353210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.728643 (E_RNA) where: Base-Base interactions energy: -266.372 where: short stacking energy: -121.394 Base-Backbone interact. energy: -0.501 local terms energy: -119.855266 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -389.046346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.046346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.182419 (E_RNA) where: Base-Base interactions energy: -264.797 where: short stacking energy: -114.301 Base-Backbone interact. energy: -0.416 local terms energy: -123.968717 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -366.095103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.095103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.242412 (E_RNA) where: Base-Base interactions energy: -250.464 where: short stacking energy: -108.866 Base-Backbone interact. energy: -0.856 local terms energy: -114.922571 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -368.702110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.702110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.779949 (E_RNA) where: Base-Base interactions energy: -248.833 where: short stacking energy: -112.019 Base-Backbone interact. energy: -0.027 local terms energy: -119.920276 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -32.663 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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -365.832483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.832483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.886542 (E_RNA) where: Base-Base interactions energy: -252.942 where: short stacking energy: -103.536 Base-Backbone interact. energy: -0.198 local terms energy: -112.746760 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -32.783 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: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -347.708522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.708522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.306146 (E_RNA) where: Base-Base interactions energy: -240.808 where: short stacking energy: -105.958 Base-Backbone interact. energy: -0.105 local terms energy: -107.392638 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -31.764 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: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -343.018989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.018989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.255159 (E_RNA) where: Base-Base interactions energy: -235.564 where: short stacking energy: -104.321 Base-Backbone interact. energy: -0.125 local terms energy: -107.566591 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -319.178531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.178531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.403590 (E_RNA) where: Base-Base interactions energy: -219.594 where: short stacking energy: -92.436 Base-Backbone interact. energy: -0.090 local terms energy: -99.719158 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -27.458 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: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -336.712689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.712689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.951050 (E_RNA) where: Base-Base interactions energy: -224.200 where: short stacking energy: -96.351 Base-Backbone interact. energy: -0.947 local terms energy: -111.804380 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -320.244666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.244666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.455961 (E_RNA) where: Base-Base interactions energy: -222.992 where: short stacking energy: -95.555 Base-Backbone interact. energy: -0.898 local terms energy: -96.566239 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -391.769952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.769952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.060543 (E_RNA) where: Base-Base interactions energy: -271.048 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.698 local terms energy: -120.313971 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -384.771148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.771148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.859878 (E_RNA) where: Base-Base interactions energy: -264.933 where: short stacking energy: -116.387 Base-Backbone interact. energy: -0.001 local terms energy: -119.926077 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -376.257018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.257018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.571462 (E_RNA) where: Base-Base interactions energy: -259.462 where: short stacking energy: -117.674 Base-Backbone interact. energy: -0.132 local terms energy: -116.977515 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -32.491 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: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -372.791634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.791634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.373890 (E_RNA) where: Base-Base interactions energy: -251.481 where: short stacking energy: -110.687 Base-Backbone interact. energy: -0.046 local terms energy: -121.847337 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -36.700 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: 446 Temperature: 1.100000 Total energy: -358.957168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.957168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.129897 (E_RNA) where: Base-Base interactions energy: -248.378 where: short stacking energy: -109.729 Base-Backbone interact. energy: -0.249 local terms energy: -110.503169 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -354.396528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.396528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.653277 (E_RNA) where: Base-Base interactions energy: -242.482 where: short stacking energy: -108.043 Base-Backbone interact. energy: -0.016 local terms energy: -112.154611 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -343.608896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.608896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.739971 (E_RNA) where: Base-Base interactions energy: -248.703 where: short stacking energy: -104.131 Base-Backbone interact. energy: 0.028 local terms energy: -95.065126 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -315.009605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.009605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.111935 (E_RNA) where: Base-Base interactions energy: -221.385 where: short stacking energy: -85.768 Base-Backbone interact. energy: -0.960 local terms energy: -92.767351 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -26.179 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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -334.804105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.804105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.002858 (E_RNA) where: Base-Base interactions energy: -241.048 where: short stacking energy: -102.117 Base-Backbone interact. energy: -0.712 local terms energy: -93.242725 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -8.845 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -32.590 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: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -325.600473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.600473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.954867 (E_RNA) where: Base-Base interactions energy: -223.541 where: short stacking energy: -101.835 Base-Backbone interact. energy: -0.031 local terms energy: -102.382303 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -29.345 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: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -400.069153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.069153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.200100 (E_RNA) where: Base-Base interactions energy: -265.961 where: short stacking energy: -121.985 Base-Backbone interact. energy: -0.055 local terms energy: -134.183818 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -398.891305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.891305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.001087 (E_RNA) where: Base-Base interactions energy: -268.998 where: short stacking energy: -122.513 Base-Backbone interact. energy: -1.238 local terms energy: -128.764687 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -381.523374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.523374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.599364 (E_RNA) where: Base-Base interactions energy: -260.309 where: short stacking energy: -119.912 Base-Backbone interact. energy: -0.046 local terms energy: -121.244119 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -373.709485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.709485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.819616 (E_RNA) where: Base-Base interactions energy: -253.787 where: short stacking energy: -116.174 Base-Backbone interact. energy: -0.011 local terms energy: -120.020680 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -365.516388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.516388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.712409 (E_RNA) where: Base-Base interactions energy: -246.081 where: short stacking energy: -109.023 Base-Backbone interact. energy: -0.285 local terms energy: -119.346128 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -30.605 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: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -364.844453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.844453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.411431 (E_RNA) where: Base-Base interactions energy: -251.270 where: short stacking energy: -115.309 Base-Backbone interact. energy: -0.000 local terms energy: -114.140981 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -37.613 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: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -353.880596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.880596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.924245 (E_RNA) where: Base-Base interactions energy: -244.853 where: short stacking energy: -107.065 Base-Backbone interact. energy: -0.038 local terms energy: -109.033551 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -31.014 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: 447 Temperature: 1.250000 Total energy: -336.013873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.013873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.213594 (E_RNA) where: Base-Base interactions energy: -230.242 where: short stacking energy: -84.695 Base-Backbone interact. energy: -0.004 local terms energy: -105.967744 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -317.214066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.214066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.328082 (E_RNA) where: Base-Base interactions energy: -213.877 where: short stacking energy: -93.487 Base-Backbone interact. energy: -0.005 local terms energy: -103.445419 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -329.384582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.384582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.843694 (E_RNA) where: Base-Base interactions energy: -221.497 where: short stacking energy: -102.197 Base-Backbone interact. energy: 0.072 local terms energy: -108.419085 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -400.259510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.259510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.385682 (E_RNA) where: Base-Base interactions energy: -271.924 where: short stacking energy: -122.516 Base-Backbone interact. energy: -0.969 local terms energy: -127.492620 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -35.954 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: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -389.612989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.612989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.812680 (E_RNA) where: Base-Base interactions energy: -259.394 where: short stacking energy: -120.219 Base-Backbone interact. energy: -0.016 local terms energy: -130.403184 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -36.499 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: 448 Temperature: 1.000000 Total energy: -385.153098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.153098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.484346 (E_RNA) where: Base-Base interactions energy: -259.648 where: short stacking energy: -120.341 Base-Backbone interact. energy: -0.056 local terms energy: -125.780800 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -380.040566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.040566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.287464 (E_RNA) where: Base-Base interactions energy: -262.634 where: short stacking energy: -118.663 Base-Backbone interact. energy: -0.301 local terms energy: -117.352249 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -32.490 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -365.537294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.537294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.747693 (E_RNA) where: Base-Base interactions energy: -256.600 where: short stacking energy: -114.315 Base-Backbone interact. energy: 0.458 local terms energy: -109.605525 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -33.242 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: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -350.594581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.594581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.141867 (E_RNA) where: Base-Base interactions energy: -243.374 where: short stacking energy: -104.607 Base-Backbone interact. energy: -0.026 local terms energy: -107.741456 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -357.593647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.593647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.144098 (E_RNA) where: Base-Base interactions energy: -244.476 where: short stacking energy: -104.421 Base-Backbone interact. energy: -1.075 local terms energy: -112.593723 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -341.583879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.583879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.135236 (E_RNA) where: Base-Base interactions energy: -241.914 where: short stacking energy: -106.790 Base-Backbone interact. energy: -0.578 local terms energy: -99.642878 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -322.422507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.422507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.635549 (E_RNA) where: Base-Base interactions energy: -227.373 where: short stacking energy: -97.867 Base-Backbone interact. energy: -0.244 local terms energy: -95.018556 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -317.547165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.547165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.095788 (E_RNA) where: Base-Base interactions energy: -207.286 where: short stacking energy: -92.726 Base-Backbone interact. energy: -0.004 local terms energy: -110.806164 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -23.760 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: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -398.280021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.280021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.374624 (E_RNA) where: Base-Base interactions energy: -266.182 where: short stacking energy: -124.124 Base-Backbone interact. energy: -0.723 local terms energy: -131.469326 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -35.781 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -385.508763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.508763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.819597 (E_RNA) where: Base-Base interactions energy: -265.938 where: short stacking energy: -120.986 Base-Backbone interact. energy: -1.629 local terms energy: -118.252667 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -34.085 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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -398.706754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.706754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.706754 (E_RNA) where: Base-Base interactions energy: -266.871 where: short stacking energy: -121.920 Base-Backbone interact. energy: -0.019 local terms energy: -131.816736 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -372.067648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.067648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.336679 (E_RNA) where: Base-Base interactions energy: -250.060 where: short stacking energy: -106.975 Base-Backbone interact. energy: -0.717 local terms energy: -121.558991 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -362.156688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.156688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.362713 (E_RNA) where: Base-Base interactions energy: -244.998 where: short stacking energy: -114.932 Base-Backbone interact. energy: -0.166 local terms energy: -117.198263 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -362.260169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.260169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.493470 (E_RNA) where: Base-Base interactions energy: -250.810 where: short stacking energy: -117.211 Base-Backbone interact. energy: -0.628 local terms energy: -111.055077 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -345.239697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.239697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.447451 (E_RNA) where: Base-Base interactions energy: -242.704 where: short stacking energy: -111.125 Base-Backbone interact. energy: 0.806 local terms energy: -103.549412 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -31.441 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: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -338.175431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.175431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.325928 (E_RNA) where: Base-Base interactions energy: -235.762 where: short stacking energy: -96.253 Base-Backbone interact. energy: -0.004 local terms energy: -102.559664 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -334.451822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.451822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.970633 (E_RNA) where: Base-Base interactions energy: -226.645 where: short stacking energy: -102.690 Base-Backbone interact. energy: -0.005 local terms energy: -108.320480 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -32.547 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: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -317.295364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.295364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.005172 (E_RNA) where: Base-Base interactions energy: -212.944 where: short stacking energy: -90.923 Base-Backbone interact. energy: -0.043 local terms energy: -105.017652 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -29.610 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: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -388.318409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.318409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.819291 (E_RNA) where: Base-Base interactions energy: -276.764 where: short stacking energy: -122.746 Base-Backbone interact. energy: -0.343 local terms energy: -111.712524 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -36.984 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: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -381.377038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.377038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.611581 (E_RNA) where: Base-Base interactions energy: -256.526 where: short stacking energy: -112.905 Base-Backbone interact. energy: -0.008 local terms energy: -125.077235 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -371.238892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.238892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.661880 (E_RNA) where: Base-Base interactions energy: -245.616 where: short stacking energy: -102.375 Base-Backbone interact. energy: -0.004 local terms energy: -126.041377 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -36.583 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: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -372.885714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.885714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.090537 (E_RNA) where: Base-Base interactions energy: -256.367 where: short stacking energy: -110.151 Base-Backbone interact. energy: -0.064 local terms energy: -116.659911 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -363.506924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.506924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.554310 (E_RNA) where: Base-Base interactions energy: -250.091 where: short stacking energy: -110.227 Base-Backbone interact. energy: -0.030 local terms energy: -113.433466 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -353.461425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.461425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.039432 (E_RNA) where: Base-Base interactions energy: -236.168 where: short stacking energy: -97.390 Base-Backbone interact. energy: 0.046 local terms energy: -117.918095 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -344.607960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.607960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.001596 (E_RNA) where: Base-Base interactions energy: -231.938 where: short stacking energy: -100.504 Base-Backbone interact. energy: -0.131 local terms energy: -112.931677 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -30.691 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: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -338.730712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.730712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.089486 (E_RNA) where: Base-Base interactions energy: -240.703 where: short stacking energy: -99.427 Base-Backbone interact. energy: -0.490 local terms energy: -97.896900 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -331.585401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.585401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.651976 (E_RNA) where: Base-Base interactions energy: -225.694 where: short stacking energy: -86.726 Base-Backbone interact. energy: -0.035 local terms energy: -105.922724 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -330.275688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.275688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.675957 (E_RNA) where: Base-Base interactions energy: -223.933 where: short stacking energy: -95.545 Base-Backbone interact. energy: 0.713 local terms energy: -107.455892 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -397.604021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.604021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.649847 (E_RNA) where: Base-Base interactions energy: -267.451 where: short stacking energy: -122.382 Base-Backbone interact. energy: -0.045 local terms energy: -130.153377 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -36.254 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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -386.863172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.863172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.870328 (E_RNA) where: Base-Base interactions energy: -267.646 where: short stacking energy: -122.082 Base-Backbone interact. energy: 2.335 local terms energy: -121.559041 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -374.343449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.343449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.416594 (E_RNA) where: Base-Base interactions energy: -257.584 where: short stacking energy: -112.613 Base-Backbone interact. energy: 2.027 local terms energy: -118.859818 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -370.384666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.384666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.758488 (E_RNA) where: Base-Base interactions energy: -261.350 where: short stacking energy: -108.919 Base-Backbone interact. energy: 0.116 local terms energy: -109.524401 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -368.069854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.069854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.255234 (E_RNA) where: Base-Base interactions energy: -248.493 where: short stacking energy: -113.748 Base-Backbone interact. energy: -0.128 local terms energy: -119.633624 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -360.350735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.350735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.493696 (E_RNA) where: Base-Base interactions energy: -252.884 where: short stacking energy: -102.507 Base-Backbone interact. energy: -0.212 local terms energy: -107.397756 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -28.418 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: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -354.737711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.737711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.980146 (E_RNA) where: Base-Base interactions energy: -245.597 where: short stacking energy: -105.128 Base-Backbone interact. energy: -0.040 local terms energy: -109.343008 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -31.832 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: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -330.281905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.281905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.417981 (E_RNA) where: Base-Base interactions energy: -235.881 where: short stacking energy: -96.967 Base-Backbone interact. energy: -0.307 local terms energy: -94.229632 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -26.836 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: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -319.738229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.738229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.903322 (E_RNA) where: Base-Base interactions energy: -219.539 where: short stacking energy: -90.091 Base-Backbone interact. energy: -0.651 local terms energy: -99.713400 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -306.241387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.241387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.709327 (E_RNA) where: Base-Base interactions energy: -209.905 where: short stacking energy: -98.516 Base-Backbone interact. energy: -0.100 local terms energy: -96.704895 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -26.731 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: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -396.404097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.404097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.525281 (E_RNA) where: Base-Base interactions energy: -267.024 where: short stacking energy: -123.848 Base-Backbone interact. energy: -0.755 local terms energy: -128.746350 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -386.767636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.767636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.845877 (E_RNA) where: Base-Base interactions energy: -263.595 where: short stacking energy: -119.633 Base-Backbone interact. energy: -0.609 local terms energy: -122.641856 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -385.585627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.585627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.699119 (E_RNA) where: Base-Base interactions energy: -268.251 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.008 local terms energy: -117.440137 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -374.225771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.225771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.406323 (E_RNA) where: Base-Base interactions energy: -252.954 where: short stacking energy: -119.325 Base-Backbone interact. energy: -0.382 local terms energy: -121.070113 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -361.925711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.925711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.172193 (E_RNA) where: Base-Base interactions energy: -247.577 where: short stacking energy: -107.427 Base-Backbone interact. energy: 2.156 local terms energy: -116.750953 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -31.126 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: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -355.882292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.882292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.273884 (E_RNA) where: Base-Base interactions energy: -240.133 where: short stacking energy: -109.200 Base-Backbone interact. energy: -0.089 local terms energy: -116.052603 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -35.204 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: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -346.896439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.896439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.137527 (E_RNA) where: Base-Base interactions energy: -240.633 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.722 local terms energy: -105.782201 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -350.326991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.326991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.836371 (E_RNA) where: Base-Base interactions energy: -236.466 where: short stacking energy: -106.946 Base-Backbone interact. energy: -0.678 local terms energy: -113.691862 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -33.674 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: 452 Temperature: 1.300000 Total energy: -334.094193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.094193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.279693 (E_RNA) where: Base-Base interactions energy: -234.944 where: short stacking energy: -93.285 Base-Backbone interact. energy: 0.074 local terms energy: -99.410383 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -27.443 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: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -328.202107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.202107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.987414 (E_RNA) where: Base-Base interactions energy: -215.744 where: short stacking energy: -92.736 Base-Backbone interact. energy: 0.673 local terms energy: -113.916151 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -391.146726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.146726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.333384 (E_RNA) where: Base-Base interactions energy: -266.096 where: short stacking energy: -120.536 Base-Backbone interact. energy: -0.001 local terms energy: -125.236289 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -383.874956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.874956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.279194 (E_RNA) where: Base-Base interactions energy: -260.474 where: short stacking energy: -119.376 Base-Backbone interact. energy: 0.102 local terms energy: -123.908052 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -378.633823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.633823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.706852 (E_RNA) where: Base-Base interactions energy: -268.377 where: short stacking energy: -117.639 Base-Backbone interact. energy: -0.028 local terms energy: -110.301966 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -364.013120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.013120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.281473 (E_RNA) where: Base-Base interactions energy: -254.517 where: short stacking energy: -109.861 Base-Backbone interact. energy: -0.101 local terms energy: -109.663725 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -30.820 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: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -370.096237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.096237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.265983 (E_RNA) where: Base-Base interactions energy: -247.109 where: short stacking energy: -114.180 Base-Backbone interact. energy: -0.025 local terms energy: -123.131710 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -35.084 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: 453 Temperature: 1.150000 Total energy: -365.847995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.847995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.497508 (E_RNA) where: Base-Base interactions energy: -245.450 where: short stacking energy: -117.163 Base-Backbone interact. energy: -0.001 local terms energy: -121.046905 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -35.552 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: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -356.404223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.404223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.772023 (E_RNA) where: Base-Base interactions energy: -231.754 where: short stacking energy: -98.852 Base-Backbone interact. energy: -0.153 local terms energy: -124.865280 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -340.305096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.305096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.745164 (E_RNA) where: Base-Base interactions energy: -234.404 where: short stacking energy: -98.276 Base-Backbone interact. energy: -0.056 local terms energy: -106.285642 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -29.009 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: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -351.706731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.706731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.782979 (E_RNA) where: Base-Base interactions energy: -234.980 where: short stacking energy: -102.116 Base-Backbone interact. energy: -0.239 local terms energy: -116.564567 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -34.833 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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -323.763814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.763814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.989733 (E_RNA) where: Base-Base interactions energy: -231.289 where: short stacking energy: -99.116 Base-Backbone interact. energy: -0.119 local terms energy: -92.581668 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -25.272 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: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -380.601871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.601871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.826316 (E_RNA) where: Base-Base interactions energy: -254.617 where: short stacking energy: -114.622 Base-Backbone interact. energy: -0.243 local terms energy: -125.966506 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -387.826333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.826333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.189721 (E_RNA) where: Base-Base interactions energy: -262.909 where: short stacking energy: -123.161 Base-Backbone interact. energy: -0.662 local terms energy: -124.618809 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -36.807 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: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -377.634920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.634920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.068422 (E_RNA) where: Base-Base interactions energy: -255.042 where: short stacking energy: -116.456 Base-Backbone interact. energy: -0.314 local terms energy: -122.712708 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -370.661118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.661118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.762508 (E_RNA) where: Base-Base interactions energy: -248.659 where: short stacking energy: -104.888 Base-Backbone interact. energy: -0.639 local terms energy: -121.464146 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -361.944320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.944320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.080880 (E_RNA) where: Base-Base interactions energy: -242.373 where: short stacking energy: -99.131 Base-Backbone interact. energy: -0.143 local terms energy: -119.565015 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -357.050288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.050288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.226134 (E_RNA) where: Base-Base interactions energy: -240.087 where: short stacking energy: -110.174 Base-Backbone interact. energy: -0.299 local terms energy: -116.839204 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -37.308 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: 454 Temperature: 1.200000 Total energy: -346.147307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.147307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.322361 (E_RNA) where: Base-Base interactions energy: -233.711 where: short stacking energy: -95.947 Base-Backbone interact. energy: -0.013 local terms energy: -112.599201 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -26.924 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: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -335.822576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.822576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.025345 (E_RNA) where: Base-Base interactions energy: -226.942 where: short stacking energy: -103.462 Base-Backbone interact. energy: -0.140 local terms energy: -108.944031 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -30.034 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: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -333.262175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.262175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.647454 (E_RNA) where: Base-Base interactions energy: -223.670 where: short stacking energy: -103.147 Base-Backbone interact. energy: -0.086 local terms energy: -109.890981 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -334.896292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.896292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.285742 (E_RNA) where: Base-Base interactions energy: -239.484 where: short stacking energy: -98.240 Base-Backbone interact. energy: -0.106 local terms energy: -95.696030 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -31.820 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: 455 Temperature: 0.900000 Total energy: -394.220220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.220220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.239247 (E_RNA) where: Base-Base interactions energy: -269.500 where: short stacking energy: -117.671 Base-Backbone interact. energy: -0.457 local terms energy: -124.282719 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -389.412201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.412201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.434691 (E_RNA) where: Base-Base interactions energy: -265.113 where: short stacking energy: -118.102 Base-Backbone interact. energy: -0.367 local terms energy: -123.954359 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -377.120701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.120701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.206878 (E_RNA) where: Base-Base interactions energy: -255.903 where: short stacking energy: -112.351 Base-Backbone interact. energy: -0.580 local terms energy: -120.723260 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -370.686198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.686198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.773803 (E_RNA) where: Base-Base interactions energy: -253.385 where: short stacking energy: -112.275 Base-Backbone interact. energy: -0.000 local terms energy: -117.388349 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -362.683493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.683493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.730682 (E_RNA) where: Base-Base interactions energy: -248.569 where: short stacking energy: -106.101 Base-Backbone interact. energy: -0.055 local terms energy: -114.106737 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -355.068968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.068968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.554687 (E_RNA) where: Base-Base interactions energy: -243.584 where: short stacking energy: -105.873 Base-Backbone interact. energy: 0.588 local terms energy: -112.558979 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -33.455 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: 455 Temperature: 1.200000 Total energy: -342.506647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.506647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.760644 (E_RNA) where: Base-Base interactions energy: -242.462 where: short stacking energy: -98.600 Base-Backbone interact. energy: -1.131 local terms energy: -99.166802 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -339.340523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.340523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.559469 (E_RNA) where: Base-Base interactions energy: -232.961 where: short stacking energy: -98.961 Base-Backbone interact. energy: -0.270 local terms energy: -106.329038 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -323.697226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.697226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.641932 (E_RNA) where: Base-Base interactions energy: -215.418 where: short stacking energy: -86.295 Base-Backbone interact. energy: -0.483 local terms energy: -108.740835 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -282.653226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.653226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.464003 (E_RNA) where: Base-Base interactions energy: -196.174 where: short stacking energy: -78.868 Base-Backbone interact. energy: -1.354 local terms energy: -88.936114 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -400.453939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.453939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.672284 (E_RNA) where: Base-Base interactions energy: -273.146 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.001 local terms energy: -127.524829 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -36.411 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: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -389.587419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.587419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.760132 (E_RNA) where: Base-Base interactions energy: -263.135 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.525 local terms energy: -126.100419 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -36.999 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: 456 Temperature: 1.000000 Total energy: -372.740108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.740108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.846082 (E_RNA) where: Base-Base interactions energy: -266.724 where: short stacking energy: -113.476 Base-Backbone interact. energy: -0.887 local terms energy: -105.235560 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -361.313564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.313564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.935201 (E_RNA) where: Base-Base interactions energy: -245.569 where: short stacking energy: -105.665 Base-Backbone interact. energy: -0.004 local terms energy: -116.362765 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -29.280 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: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -366.317797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.317797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.838676 (E_RNA) where: Base-Base interactions energy: -243.137 where: short stacking energy: -113.390 Base-Backbone interact. energy: 0.018 local terms energy: -123.720239 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -32.690 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: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -357.768552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.768552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.903636 (E_RNA) where: Base-Base interactions energy: -240.690 where: short stacking energy: -109.441 Base-Backbone interact. energy: -0.294 local terms energy: -116.919822 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -351.386590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.386590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.043387 (E_RNA) where: Base-Base interactions energy: -242.637 where: short stacking energy: -115.106 Base-Backbone interact. energy: -0.336 local terms energy: -109.071016 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -352.246747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.246747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.874705 (E_RNA) where: Base-Base interactions energy: -240.858 where: short stacking energy: -98.830 Base-Backbone interact. energy: -0.126 local terms energy: -111.891331 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -325.752157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.752157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.946948 (E_RNA) where: Base-Base interactions energy: -227.309 where: short stacking energy: -97.180 Base-Backbone interact. energy: -0.396 local terms energy: -98.242693 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -29.700 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: 456 Temperature: 1.350000 Total energy: -273.290001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.290001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.594244 (E_RNA) where: Base-Base interactions energy: -180.773 where: short stacking energy: -78.185 Base-Backbone interact. energy: -0.295 local terms energy: -96.525901 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 4.304 (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: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -416.515647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.515647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.559364 (E_RNA) where: Base-Base interactions energy: -284.294 where: short stacking energy: -125.902 Base-Backbone interact. energy: -0.295 local terms energy: -131.970540 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -35.582 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: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -391.546279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.546279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.766819 (E_RNA) where: Base-Base interactions energy: -265.426 where: short stacking energy: -116.216 Base-Backbone interact. energy: 0.247 local terms energy: -126.587593 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -36.774 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -385.137256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.137256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.242399 (E_RNA) where: Base-Base interactions energy: -258.809 where: short stacking energy: -116.763 Base-Backbone interact. energy: -0.000 local terms energy: -126.433005 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -38.455 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -374.853716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.853716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.035007 (E_RNA) where: Base-Base interactions energy: -256.588 where: short stacking energy: -115.130 Base-Backbone interact. energy: 0.985 local terms energy: -119.432653 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -360.636973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.636973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.180944 (E_RNA) where: Base-Base interactions energy: -244.203 where: short stacking energy: -103.241 Base-Backbone interact. energy: -0.005 local terms energy: -116.973028 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -30.797 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: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -349.183495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.183495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.247520 (E_RNA) where: Base-Base interactions energy: -225.265 where: short stacking energy: -93.172 Base-Backbone interact. energy: -0.744 local terms energy: -123.239042 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -360.255061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.255061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.404715 (E_RNA) where: Base-Base interactions energy: -240.571 where: short stacking energy: -101.873 Base-Backbone interact. energy: -0.254 local terms energy: -119.579194 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -33.451 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: 457 Temperature: 1.250000 Total energy: -338.786054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.786054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.992104 (E_RNA) where: Base-Base interactions energy: -232.399 where: short stacking energy: -99.530 Base-Backbone interact. energy: -0.030 local terms energy: -106.563613 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -29.961 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: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -341.668851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.668851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.319387 (E_RNA) where: Base-Base interactions energy: -233.977 where: short stacking energy: -100.509 Base-Backbone interact. energy: -0.078 local terms energy: -109.264484 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -300.107790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.107790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.447615 (E_RNA) where: Base-Base interactions energy: -206.101 where: short stacking energy: -82.762 Base-Backbone interact. energy: -0.767 local terms energy: -93.579424 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -399.930912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.930912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.064252 (E_RNA) where: Base-Base interactions energy: -269.806 where: short stacking energy: -124.399 Base-Backbone interact. energy: -0.000 local terms energy: -130.257784 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -37.557 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: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -390.871352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.871352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.994171 (E_RNA) where: Base-Base interactions energy: -264.694 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.014 local terms energy: -126.286380 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -373.246295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.246295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.464678 (E_RNA) where: Base-Base interactions energy: -259.635 where: short stacking energy: -107.638 Base-Backbone interact. energy: -0.580 local terms energy: -113.249413 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -379.678581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.678581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.826705 (E_RNA) where: Base-Base interactions energy: -258.787 where: short stacking energy: -115.182 Base-Backbone interact. energy: -0.412 local terms energy: -120.627733 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -35.402 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: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -366.371291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.371291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.470056 (E_RNA) where: Base-Base interactions energy: -242.768 where: short stacking energy: -110.550 Base-Backbone interact. energy: 1.813 local terms energy: -125.514369 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -34.223 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: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -347.604720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.604720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.677122 (E_RNA) where: Base-Base interactions energy: -231.920 where: short stacking energy: -102.624 Base-Backbone interact. energy: 0.231 local terms energy: -115.987979 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -351.396514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.396514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.536380 (E_RNA) where: Base-Base interactions energy: -240.592 where: short stacking energy: -98.160 Base-Backbone interact. energy: -0.787 local terms energy: -110.157812 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -29.021 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: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -341.100547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.100547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.267499 (E_RNA) where: Base-Base interactions energy: -228.838 where: short stacking energy: -107.548 Base-Backbone interact. energy: -0.655 local terms energy: -111.774301 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -35.562 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: 458 Temperature: 1.300000 Total energy: -335.778053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.778053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.405835 (E_RNA) where: Base-Base interactions energy: -215.303 where: short stacking energy: -92.508 Base-Backbone interact. energy: -0.117 local terms energy: -120.985504 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -322.399190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.399190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.663140 (E_RNA) where: Base-Base interactions energy: -215.183 where: short stacking energy: -83.089 Base-Backbone interact. energy: -0.216 local terms energy: -107.264474 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -391.143601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.143601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.281271 (E_RNA) where: Base-Base interactions energy: -264.404 where: short stacking energy: -121.058 Base-Backbone interact. energy: -0.056 local terms energy: -126.820964 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -386.936577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.936577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.306149 (E_RNA) where: Base-Base interactions energy: -268.696 where: short stacking energy: -119.292 Base-Backbone interact. energy: -0.005 local terms energy: -118.604932 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -388.485444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.485444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.583990 (E_RNA) where: Base-Base interactions energy: -268.250 where: short stacking energy: -117.083 Base-Backbone interact. energy: -0.029 local terms energy: -120.305055 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -34.083 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: 459 Temperature: 1.050000 Total energy: -358.460629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.460629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.955134 (E_RNA) where: Base-Base interactions energy: -242.712 where: short stacking energy: -106.363 Base-Backbone interact. energy: -0.630 local terms energy: -115.612615 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -30.568 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -372.659012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.659012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.747131 (E_RNA) where: Base-Base interactions energy: -256.920 where: short stacking energy: -111.202 Base-Backbone interact. energy: -1.191 local terms energy: -114.635813 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -343.219729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.219729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.474100 (E_RNA) where: Base-Base interactions energy: -240.107 where: short stacking energy: -98.519 Base-Backbone interact. energy: -0.119 local terms energy: -103.247860 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -342.655598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.655598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.898923 (E_RNA) where: Base-Base interactions energy: -238.989 where: short stacking energy: -102.909 Base-Backbone interact. energy: -0.761 local terms energy: -103.149297 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -336.173937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.173937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.945823 (E_RNA) where: Base-Base interactions energy: -230.593 where: short stacking energy: -90.514 Base-Backbone interact. energy: -0.006 local terms energy: -106.347152 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -339.438598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.438598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.845546 (E_RNA) where: Base-Base interactions energy: -234.678 where: short stacking energy: -98.581 Base-Backbone interact. energy: -0.011 local terms energy: -105.156516 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -312.632771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.632771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.913241 (E_RNA) where: Base-Base interactions energy: -217.794 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.386 local terms energy: -94.732456 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -25.570 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: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -389.997583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.997583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.110550 (E_RNA) where: Base-Base interactions energy: -266.384 where: short stacking energy: -116.666 Base-Backbone interact. energy: -0.567 local terms energy: -123.158929 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -384.818077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.818077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.925391 (E_RNA) where: Base-Base interactions energy: -266.062 where: short stacking energy: -118.170 Base-Backbone interact. energy: -0.003 local terms energy: -118.860789 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -369.353384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.353384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.583500 (E_RNA) where: Base-Base interactions energy: -254.636 where: short stacking energy: -116.109 Base-Backbone interact. energy: -0.685 local terms energy: -114.262505 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -32.975 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: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -362.552368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.552368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.854032 (E_RNA) where: Base-Base interactions energy: -246.907 where: short stacking energy: -103.349 Base-Backbone interact. energy: -0.035 local terms energy: -115.912261 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -36.904 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: 460 Temperature: 1.100000 Total energy: -370.851067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.851067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.965268 (E_RNA) where: Base-Base interactions energy: -249.234 where: short stacking energy: -100.946 Base-Backbone interact. energy: -0.864 local terms energy: -120.867177 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -359.788786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.788786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.038145 (E_RNA) where: Base-Base interactions energy: -245.911 where: short stacking energy: -111.768 Base-Backbone interact. energy: -0.293 local terms energy: -113.834229 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -353.942688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.942688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.075107 (E_RNA) where: Base-Base interactions energy: -246.947 where: short stacking energy: -109.202 Base-Backbone interact. energy: -0.908 local terms energy: -106.220563 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -33.277 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: 460 Temperature: 1.250000 Total energy: -337.597838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.597838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.146101 (E_RNA) where: Base-Base interactions energy: -241.838 where: short stacking energy: -106.431 Base-Backbone interact. energy: -0.129 local terms energy: -96.178726 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -338.089685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.089685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.310755 (E_RNA) where: Base-Base interactions energy: -234.268 where: short stacking energy: -103.742 Base-Backbone interact. energy: 2.747 local terms energy: -106.789356 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -32.612 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: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -314.370548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.370548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.761084 (E_RNA) where: Base-Base interactions energy: -224.044 where: short stacking energy: -95.398 Base-Backbone interact. energy: 1.038 local terms energy: -91.755433 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -31.132 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: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -400.024199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.024199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.220983 (E_RNA) where: Base-Base interactions energy: -268.316 where: short stacking energy: -120.751 Base-Backbone interact. energy: -1.424 local terms energy: -130.480782 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -390.144513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.144513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.257474 (E_RNA) where: Base-Base interactions energy: -270.653 where: short stacking energy: -122.618 Base-Backbone interact. energy: -1.495 local terms energy: -118.109152 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -375.178638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.178638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.438490 (E_RNA) where: Base-Base interactions energy: -259.264 where: short stacking energy: -109.567 Base-Backbone interact. energy: -0.084 local terms energy: -116.090634 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -369.647527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.647527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.269637 (E_RNA) where: Base-Base interactions energy: -252.834 where: short stacking energy: -116.955 Base-Backbone interact. energy: 3.526 local terms energy: -120.961613 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -37.390 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: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -360.045183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.045183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.107453 (E_RNA) where: Base-Base interactions energy: -243.798 where: short stacking energy: -107.026 Base-Backbone interact. energy: -0.007 local terms energy: -116.301871 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -34.859 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: 461 Temperature: 1.150000 Total energy: -355.147224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.147224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.420766 (E_RNA) where: Base-Base interactions energy: -242.102 where: short stacking energy: -100.866 Base-Backbone interact. energy: -0.476 local terms energy: -112.842853 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -348.386126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.386126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.786021 (E_RNA) where: Base-Base interactions energy: -235.103 where: short stacking energy: -103.559 Base-Backbone interact. energy: -0.090 local terms energy: -113.593812 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -350.583832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.583832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.035376 (E_RNA) where: Base-Base interactions energy: -241.693 where: short stacking energy: -113.285 Base-Backbone interact. energy: -0.011 local terms energy: -109.331465 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -35.808 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: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -331.460982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.460982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.607685 (E_RNA) where: Base-Base interactions energy: -232.839 where: short stacking energy: -105.845 Base-Backbone interact. energy: 0.769 local terms energy: -99.537447 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -28.874 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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -291.288984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.288984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.452935 (E_RNA) where: Base-Base interactions energy: -184.860 where: short stacking energy: -82.261 Base-Backbone interact. energy: -0.825 local terms energy: -108.768180 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 3.164 (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: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -391.273751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.273751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.527454 (E_RNA) where: Base-Base interactions energy: -265.787 where: short stacking energy: -121.888 Base-Backbone interact. energy: 0.213 local terms energy: -125.953605 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -391.287690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.287690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.471768 (E_RNA) where: Base-Base interactions energy: -272.838 where: short stacking energy: -128.243 Base-Backbone interact. energy: -0.004 local terms energy: -118.629063 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -39.054 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: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -382.238566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.238566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.675828 (E_RNA) where: Base-Base interactions energy: -255.329 where: short stacking energy: -109.864 Base-Backbone interact. energy: -0.286 local terms energy: -127.061537 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -37.114 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: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -365.300071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.300071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.500273 (E_RNA) where: Base-Base interactions energy: -247.325 where: short stacking energy: -109.585 Base-Backbone interact. energy: -0.018 local terms energy: -118.156977 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -34.838 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: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -362.309424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.309424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.709642 (E_RNA) where: Base-Base interactions energy: -240.501 where: short stacking energy: -113.684 Base-Backbone interact. energy: -0.013 local terms energy: -122.196402 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -359.858738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.858738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.670717 (E_RNA) where: Base-Base interactions energy: -247.300 where: short stacking energy: -114.370 Base-Backbone interact. energy: 0.274 local terms energy: -113.645171 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -34.647 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: 462 Temperature: 1.200000 Total energy: -337.451226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.451226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.536087 (E_RNA) where: Base-Base interactions energy: -241.620 where: short stacking energy: -107.925 Base-Backbone interact. energy: -0.009 local terms energy: -95.906650 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -341.321835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.321835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.656477 (E_RNA) where: Base-Base interactions energy: -240.782 where: short stacking energy: -102.668 Base-Backbone interact. energy: -0.110 local terms energy: -100.764377 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -300.633254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.633254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.119565 (E_RNA) where: Base-Base interactions energy: -209.531 where: short stacking energy: -83.249 Base-Backbone interact. energy: -0.157 local terms energy: -91.431743 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -22.261 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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -305.795806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.795806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.716865 (E_RNA) where: Base-Base interactions energy: -210.162 where: short stacking energy: -84.487 Base-Backbone interact. energy: -0.185 local terms energy: -96.369552 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -22.828 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: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -395.368293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.368293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.369645 (E_RNA) where: Base-Base interactions energy: -266.671 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.533 local terms energy: -128.165651 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -391.544401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.544401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.801450 (E_RNA) where: Base-Base interactions energy: -266.644 where: short stacking energy: -124.019 Base-Backbone interact. energy: -0.033 local terms energy: -125.124418 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -384.994906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.994906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.994906 (E_RNA) where: Base-Base interactions energy: -257.993 where: short stacking energy: -112.187 Base-Backbone interact. energy: -0.424 local terms energy: -126.578743 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -367.954880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.954880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.041136 (E_RNA) where: Base-Base interactions energy: -248.343 where: short stacking energy: -116.968 Base-Backbone interact. energy: -0.010 local terms energy: -119.687718 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -37.753 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: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -361.406523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.406523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.611674 (E_RNA) where: Base-Base interactions energy: -251.025 where: short stacking energy: -112.175 Base-Backbone interact. energy: 1.002 local terms energy: -111.588640 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -361.189907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.189907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.444042 (E_RNA) where: Base-Base interactions energy: -245.088 where: short stacking energy: -109.138 Base-Backbone interact. energy: -0.002 local terms energy: -116.353945 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -352.475181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.475181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.624699 (E_RNA) where: Base-Base interactions energy: -234.792 where: short stacking energy: -98.205 Base-Backbone interact. energy: 1.455 local terms energy: -119.287129 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -336.511835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.511835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.595526 (E_RNA) where: Base-Base interactions energy: -235.741 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.135 local terms energy: -100.719961 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -36.200 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: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -295.481128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.481128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.548370 (E_RNA) where: Base-Base interactions energy: -204.766 where: short stacking energy: -87.192 Base-Backbone interact. energy: 0.750 local terms energy: -91.532315 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -304.766690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.766690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.053294 (E_RNA) where: Base-Base interactions energy: -208.894 where: short stacking energy: -82.884 Base-Backbone interact. energy: -0.142 local terms energy: -96.017447 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -399.522149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.522149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.696375 (E_RNA) where: Base-Base interactions energy: -263.284 where: short stacking energy: -116.572 Base-Backbone interact. energy: -0.063 local terms energy: -136.348737 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -36.398 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: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -391.015870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.015870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.074432 (E_RNA) where: Base-Base interactions energy: -263.565 where: short stacking energy: -118.055 Base-Backbone interact. energy: 0.241 local terms energy: -127.750089 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -36.304 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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -380.333951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.333951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.730725 (E_RNA) where: Base-Base interactions energy: -255.452 where: short stacking energy: -114.471 Base-Backbone interact. energy: -0.255 local terms energy: -125.023743 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -371.486276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.486276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.818836 (E_RNA) where: Base-Base interactions energy: -258.985 where: short stacking energy: -115.048 Base-Backbone interact. energy: -0.071 local terms energy: -112.762766 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -366.408793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.408793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.620757 (E_RNA) where: Base-Base interactions energy: -248.962 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.117 local terms energy: -117.542083 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -341.103691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.103691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.292807 (E_RNA) where: Base-Base interactions energy: -226.767 where: short stacking energy: -98.131 Base-Backbone interact. energy: -0.027 local terms energy: -114.498365 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -344.855763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.855763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.262783 (E_RNA) where: Base-Base interactions energy: -238.653 where: short stacking energy: -106.108 Base-Backbone interact. energy: 0.752 local terms energy: -107.361609 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -338.466279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.466279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.626189 (E_RNA) where: Base-Base interactions energy: -239.282 where: short stacking energy: -101.942 Base-Backbone interact. energy: -0.077 local terms energy: -99.267352 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -295.131752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.131752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.088007 (E_RNA) where: Base-Base interactions energy: -201.657 where: short stacking energy: -88.346 Base-Backbone interact. energy: 0.679 local terms energy: -96.110650 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -304.427940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.427940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.579706 (E_RNA) where: Base-Base interactions energy: -214.521 where: short stacking energy: -93.197 Base-Backbone interact. energy: -0.042 local terms energy: -90.017516 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -382.692590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.692590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.695979 (E_RNA) where: Base-Base interactions energy: -260.428 where: short stacking energy: -118.931 Base-Backbone interact. energy: -0.719 local terms energy: -121.548525 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -381.078070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.078070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.528379 (E_RNA) where: Base-Base interactions energy: -257.491 where: short stacking energy: -108.917 Base-Backbone interact. energy: -0.408 local terms energy: -123.628784 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -366.700081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.700081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.833201 (E_RNA) where: Base-Base interactions energy: -249.132 where: short stacking energy: -104.980 Base-Backbone interact. energy: -0.025 local terms energy: -117.676387 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -374.694011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.694011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.958218 (E_RNA) where: Base-Base interactions energy: -260.154 where: short stacking energy: -110.701 Base-Backbone interact. energy: -0.920 local terms energy: -113.884814 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -33.100 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: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -373.520712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.520712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.534881 (E_RNA) where: Base-Base interactions energy: -252.827 where: short stacking energy: -111.063 Base-Backbone interact. energy: -0.894 local terms energy: -119.814167 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -31.050 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: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -351.165994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.165994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.274901 (E_RNA) where: Base-Base interactions energy: -235.384 where: short stacking energy: -107.052 Base-Backbone interact. energy: -0.076 local terms energy: -115.815655 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -335.885166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.885166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.417617 (E_RNA) where: Base-Base interactions energy: -230.029 where: short stacking energy: -101.991 Base-Backbone interact. energy: -0.496 local terms energy: -105.892896 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -344.693639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.693639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.814083 (E_RNA) where: Base-Base interactions energy: -232.438 where: short stacking energy: -100.778 Base-Backbone interact. energy: -0.318 local terms energy: -112.057742 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -335.513722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.513722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.969026 (E_RNA) where: Base-Base interactions energy: -227.397 where: short stacking energy: -98.711 Base-Backbone interact. energy: -0.262 local terms energy: -108.309615 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -32.156 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: 465 Temperature: 1.350000 Total energy: -313.727199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.727199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.479640 (E_RNA) where: Base-Base interactions energy: -215.381 where: short stacking energy: -96.507 Base-Backbone interact. energy: -0.052 local terms energy: -99.046207 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -32.496 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: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -385.907825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.907825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.999218 (E_RNA) where: Base-Base interactions energy: -261.346 where: short stacking energy: -109.386 Base-Backbone interact. energy: -0.757 local terms energy: -123.896183 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -30.631 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: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -388.526303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.526303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.659895 (E_RNA) where: Base-Base interactions energy: -268.173 where: short stacking energy: -114.749 Base-Backbone interact. energy: -0.830 local terms energy: -119.656671 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -35.050 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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -385.294026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.294026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.445114 (E_RNA) where: Base-Base interactions energy: -251.697 where: short stacking energy: -119.655 Base-Backbone interact. energy: -0.335 local terms energy: -133.412816 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -36.602 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: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -370.197197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.197197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.335739 (E_RNA) where: Base-Base interactions energy: -253.025 where: short stacking energy: -113.048 Base-Backbone interact. energy: -0.010 local terms energy: -117.301114 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -363.922944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.922944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.056259 (E_RNA) where: Base-Base interactions energy: -244.928 where: short stacking energy: -106.508 Base-Backbone interact. energy: -0.077 local terms energy: -119.051655 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -32.160 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: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -359.203769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.203769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.370097 (E_RNA) where: Base-Base interactions energy: -241.386 where: short stacking energy: -109.126 Base-Backbone interact. energy: -0.062 local terms energy: -117.921766 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -33.002 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: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -354.786432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.786432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.067457 (E_RNA) where: Base-Base interactions energy: -238.109 where: short stacking energy: -101.976 Base-Backbone interact. energy: 0.186 local terms energy: -117.143854 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -347.818038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.818038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.061406 (E_RNA) where: Base-Base interactions energy: -234.142 where: short stacking energy: -97.974 Base-Backbone interact. energy: -0.145 local terms energy: -113.774534 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -330.505926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.505926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.671642 (E_RNA) where: Base-Base interactions energy: -230.697 where: short stacking energy: -89.486 Base-Backbone interact. energy: -0.007 local terms energy: -99.967684 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -28.532 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: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -319.497057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.497057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.668823 (E_RNA) where: Base-Base interactions energy: -218.001 where: short stacking energy: -96.041 Base-Backbone interact. energy: -0.011 local terms energy: -101.656912 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -385.152268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.152268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.279338 (E_RNA) where: Base-Base interactions energy: -265.478 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.648 local terms energy: -119.153422 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -33.001 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: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -382.665874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.665874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.852766 (E_RNA) where: Base-Base interactions energy: -259.546 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.008 local terms energy: -123.299339 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -35.982 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: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -383.859705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.859705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.970989 (E_RNA) where: Base-Base interactions energy: -256.839 where: short stacking energy: -121.054 Base-Backbone interact. energy: -0.356 local terms energy: -126.775951 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -359.544557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.544557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.700265 (E_RNA) where: Base-Base interactions energy: -244.487 where: short stacking energy: -111.562 Base-Backbone interact. energy: -0.001 local terms energy: -115.212713 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -362.712962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.712962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.925208 (E_RNA) where: Base-Base interactions energy: -234.513 where: short stacking energy: -98.596 Base-Backbone interact. energy: -0.507 local terms energy: -127.904887 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -348.476859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.476859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.880985 (E_RNA) where: Base-Base interactions energy: -247.205 where: short stacking energy: -106.970 Base-Backbone interact. energy: -0.026 local terms energy: -101.650078 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -340.869269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.869269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.988210 (E_RNA) where: Base-Base interactions energy: -241.056 where: short stacking energy: -91.755 Base-Backbone interact. energy: 0.151 local terms energy: -100.082784 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -30.198 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: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -328.441023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.441023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.593742 (E_RNA) where: Base-Base interactions energy: -222.066 where: short stacking energy: -95.596 Base-Backbone interact. energy: -0.139 local terms energy: -106.388806 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -328.046761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.046761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.292985 (E_RNA) where: Base-Base interactions energy: -218.568 where: short stacking energy: -92.851 Base-Backbone interact. energy: -0.821 local terms energy: -108.903711 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -28.120 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: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -327.736264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.736264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.883444 (E_RNA) where: Base-Base interactions energy: -228.314 where: short stacking energy: -98.194 Base-Backbone interact. energy: -0.024 local terms energy: -99.545756 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -26.804 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: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -388.672273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.672273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.714019 (E_RNA) where: Base-Base interactions energy: -262.202 where: short stacking energy: -117.709 Base-Backbone interact. energy: -0.133 local terms energy: -126.379049 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -34.656 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: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -387.860144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.860144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.011616 (E_RNA) where: Base-Base interactions energy: -267.707 where: short stacking energy: -125.519 Base-Backbone interact. energy: -0.008 local terms energy: -120.296843 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -385.917465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.917465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.937789 (E_RNA) where: Base-Base interactions energy: -266.981 where: short stacking energy: -119.332 Base-Backbone interact. energy: -0.001 local terms energy: -118.956543 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -367.249919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.249919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.616579 (E_RNA) where: Base-Base interactions energy: -246.860 where: short stacking energy: -111.216 Base-Backbone interact. energy: -0.647 local terms energy: -120.110223 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -38.924 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: 468 Temperature: 1.100000 Total energy: -357.192316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.192316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.291572 (E_RNA) where: Base-Base interactions energy: -246.951 where: short stacking energy: -105.939 Base-Backbone interact. energy: -0.044 local terms energy: -110.296868 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -31.583 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: 468 Temperature: 1.150000 Total energy: -355.267959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.267959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.679485 (E_RNA) where: Base-Base interactions energy: -237.322 where: short stacking energy: -109.197 Base-Backbone interact. energy: -0.787 local terms energy: -117.570757 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -35.503 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: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -363.768292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.768292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.978238 (E_RNA) where: Base-Base interactions energy: -246.880 where: short stacking energy: -117.964 Base-Backbone interact. energy: -1.033 local terms energy: -116.065708 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -35.589 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: 468 Temperature: 1.250000 Total energy: -289.088004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.088004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.515014 (E_RNA) where: Base-Base interactions energy: -198.484 where: short stacking energy: -93.762 Base-Backbone interact. energy: 1.888 local terms energy: -95.919708 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 3.427 (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: 468 Temperature: 1.300000 Total energy: -314.449307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.449307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.491081 (E_RNA) where: Base-Base interactions energy: -222.909 where: short stacking energy: -88.408 Base-Backbone interact. energy: -0.270 local terms energy: -91.312077 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -26.055 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: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -329.758014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.758014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.924082 (E_RNA) where: Base-Base interactions energy: -231.638 where: short stacking energy: -94.738 Base-Backbone interact. energy: -0.093 local terms energy: -98.192670 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -394.842363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.842363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.943677 (E_RNA) where: Base-Base interactions energy: -270.464 where: short stacking energy: -122.502 Base-Backbone interact. energy: -0.947 local terms energy: -123.532709 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -386.465275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.465275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.494216 (E_RNA) where: Base-Base interactions energy: -264.434 where: short stacking energy: -122.539 Base-Backbone interact. energy: -0.011 local terms energy: -122.048280 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -387.037951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.037951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.248323 (E_RNA) where: Base-Base interactions energy: -262.121 where: short stacking energy: -123.478 Base-Backbone interact. energy: -0.037 local terms energy: -125.089674 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -35.700 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: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -361.976390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.976390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.024381 (E_RNA) where: Base-Base interactions energy: -248.375 where: short stacking energy: -107.882 Base-Backbone interact. energy: -0.002 local terms energy: -113.647552 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -356.376805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.376805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.480048 (E_RNA) where: Base-Base interactions energy: -246.074 where: short stacking energy: -107.898 Base-Backbone interact. energy: -0.027 local terms energy: -110.379090 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -357.551223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.551223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.760940 (E_RNA) where: Base-Base interactions energy: -248.401 where: short stacking energy: -99.942 Base-Backbone interact. energy: -0.143 local terms energy: -109.216626 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -351.168757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.168757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.239603 (E_RNA) where: Base-Base interactions energy: -239.651 where: short stacking energy: -106.285 Base-Backbone interact. energy: -0.362 local terms energy: -111.227039 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -334.362362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.362362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.931776 (E_RNA) where: Base-Base interactions energy: -222.531 where: short stacking energy: -99.642 Base-Backbone interact. energy: -0.159 local terms energy: -112.240963 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -30.698 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: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -329.206312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.206312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.496683 (E_RNA) where: Base-Base interactions energy: -224.381 where: short stacking energy: -97.123 Base-Backbone interact. energy: -0.071 local terms energy: -105.044350 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -29.720 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: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -287.583933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.583933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.890858 (E_RNA) where: Base-Base interactions energy: -197.234 where: short stacking energy: -83.064 Base-Backbone interact. energy: -0.140 local terms energy: -90.516724 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -4.622 tors. eta vs tors. theta energy: -24.732 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: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -385.161353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.161353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.352432 (E_RNA) where: Base-Base interactions energy: -260.657 where: short stacking energy: -119.073 Base-Backbone interact. energy: -0.601 local terms energy: -124.095002 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -396.825315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.825315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.905445 (E_RNA) where: Base-Base interactions energy: -266.142 where: short stacking energy: -118.362 Base-Backbone interact. energy: -0.173 local terms energy: -130.590934 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -380.490147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.490147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.576869 (E_RNA) where: Base-Base interactions energy: -255.921 where: short stacking energy: -115.178 Base-Backbone interact. energy: -0.813 local terms energy: -123.842511 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -38.032 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: 470 Temperature: 1.050000 Total energy: -377.939379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.939379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.351738 (E_RNA) where: Base-Base interactions energy: -253.269 where: short stacking energy: -119.502 Base-Backbone interact. energy: -1.106 local terms energy: -123.976144 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -35.731 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: 470 Temperature: 1.100000 Total energy: -358.930557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.930557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.137525 (E_RNA) where: Base-Base interactions energy: -243.863 where: short stacking energy: -104.884 Base-Backbone interact. energy: -0.306 local terms energy: -114.967850 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -362.627501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.627501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.922060 (E_RNA) where: Base-Base interactions energy: -246.835 where: short stacking energy: -114.309 Base-Backbone interact. energy: -0.558 local terms energy: -115.528880 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -350.200416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.200416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.359893 (E_RNA) where: Base-Base interactions energy: -237.984 where: short stacking energy: -98.994 Base-Backbone interact. energy: -0.616 local terms energy: -111.759680 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -34.084 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: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -337.745356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.745356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.036332 (E_RNA) where: Base-Base interactions energy: -233.338 where: short stacking energy: -100.610 Base-Backbone interact. energy: -0.094 local terms energy: -104.604410 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -332.845214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.845214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.166894 (E_RNA) where: Base-Base interactions energy: -224.892 where: short stacking energy: -94.871 Base-Backbone interact. energy: 0.254 local terms energy: -108.528951 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -312.561239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.561239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.875338 (E_RNA) where: Base-Base interactions energy: -212.153 where: short stacking energy: -101.150 Base-Backbone interact. energy: -0.130 local terms energy: -101.591556 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -397.141840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.141840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.141840 (E_RNA) where: Base-Base interactions energy: -263.446 where: short stacking energy: -119.624 Base-Backbone interact. energy: -0.008 local terms energy: -133.688098 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -38.382 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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -371.552740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.552740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.737767 (E_RNA) where: Base-Base interactions energy: -251.335 where: short stacking energy: -109.615 Base-Backbone interact. energy: -0.001 local terms energy: -120.401345 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -389.493267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.493267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.840394 (E_RNA) where: Base-Base interactions energy: -263.846 where: short stacking energy: -117.577 Base-Backbone interact. energy: -1.026 local terms energy: -124.967827 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -36.128 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: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -375.813983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.813983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.997291 (E_RNA) where: Base-Base interactions energy: -256.827 where: short stacking energy: -105.109 Base-Backbone interact. energy: -0.001 local terms energy: -119.169129 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -36.003 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: 471 Temperature: 1.100000 Total energy: -372.118623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.118623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.606252 (E_RNA) where: Base-Base interactions energy: -253.770 where: short stacking energy: -113.484 Base-Backbone interact. energy: -0.014 local terms energy: -118.822358 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -34.168 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: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -361.245568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.245568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.509631 (E_RNA) where: Base-Base interactions energy: -239.699 where: short stacking energy: -108.279 Base-Backbone interact. energy: -0.012 local terms energy: -121.798023 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -36.444 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: 471 Temperature: 1.200000 Total energy: -355.969638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.969638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.006913 (E_RNA) where: Base-Base interactions energy: -250.534 where: short stacking energy: -107.331 Base-Backbone interact. energy: -0.830 local terms energy: -104.642683 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -34.567 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: 471 Temperature: 1.250000 Total energy: -339.435990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.435990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.622604 (E_RNA) where: Base-Base interactions energy: -225.886 where: short stacking energy: -97.366 Base-Backbone interact. energy: 2.491 local terms energy: -116.227317 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -33.327 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: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -355.654474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.654474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.720184 (E_RNA) where: Base-Base interactions energy: -239.965 where: short stacking energy: -110.613 Base-Backbone interact. energy: -0.165 local terms energy: -115.589841 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -33.850 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: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -315.744761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.744761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.117160 (E_RNA) where: Base-Base interactions energy: -214.557 where: short stacking energy: -87.351 Base-Backbone interact. energy: -1.989 local terms energy: -99.570751 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -387.562778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.562778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.820123 (E_RNA) where: Base-Base interactions energy: -262.734 where: short stacking energy: -115.855 Base-Backbone interact. energy: -0.402 local terms energy: -124.684561 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -382.376370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.376370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.591079 (E_RNA) where: Base-Base interactions energy: -258.044 where: short stacking energy: -119.989 Base-Backbone interact. energy: -0.000 local terms energy: -124.546717 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -385.589597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.589597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.811612 (E_RNA) where: Base-Base interactions energy: -260.844 where: short stacking energy: -121.389 Base-Backbone interact. energy: -0.001 local terms energy: -124.966404 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -38.819 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -380.139776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.139776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.275510 (E_RNA) where: Base-Base interactions energy: -254.452 where: short stacking energy: -115.612 Base-Backbone interact. energy: -0.048 local terms energy: -125.775507 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -36.168 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: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -368.455015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.455015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.667112 (E_RNA) where: Base-Base interactions energy: -247.285 where: short stacking energy: -109.266 Base-Backbone interact. energy: -0.445 local terms energy: -120.937588 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -355.680483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.680483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.850285 (E_RNA) where: Base-Base interactions energy: -245.791 where: short stacking energy: -103.140 Base-Backbone interact. energy: -0.030 local terms energy: -110.029367 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -349.981357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.981357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.144100 (E_RNA) where: Base-Base interactions energy: -235.522 where: short stacking energy: -100.971 Base-Backbone interact. energy: -0.593 local terms energy: -114.028864 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -344.018267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.018267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.180363 (E_RNA) where: Base-Base interactions energy: -228.373 where: short stacking energy: -101.902 Base-Backbone interact. energy: -0.002 local terms energy: -115.805539 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -327.631436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.631436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.356330 (E_RNA) where: Base-Base interactions energy: -226.630 where: short stacking energy: -102.081 Base-Backbone interact. energy: -0.700 local terms energy: -101.025996 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -327.898220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.898220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.031415 (E_RNA) where: Base-Base interactions energy: -228.827 where: short stacking energy: -103.526 Base-Backbone interact. energy: -0.091 local terms energy: -99.113414 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -31.530 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: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -390.450936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.450936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.634528 (E_RNA) where: Base-Base interactions energy: -259.707 where: short stacking energy: -123.263 Base-Backbone interact. energy: -0.623 local terms energy: -130.304275 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -381.796138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.796138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840886 (E_RNA) where: Base-Base interactions energy: -261.855 where: short stacking energy: -117.615 Base-Backbone interact. energy: -0.059 local terms energy: -119.927060 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -384.704711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.704711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.746644 (E_RNA) where: Base-Base interactions energy: -260.877 where: short stacking energy: -111.834 Base-Backbone interact. energy: -0.641 local terms energy: -123.228969 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -377.857450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.857450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.290208 (E_RNA) where: Base-Base interactions energy: -259.053 where: short stacking energy: -116.640 Base-Backbone interact. energy: -0.663 local terms energy: -118.574527 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -37.508 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: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -370.725656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.725656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.843948 (E_RNA) where: Base-Base interactions energy: -252.585 where: short stacking energy: -113.703 Base-Backbone interact. energy: -0.110 local terms energy: -118.148753 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -34.435 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: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -360.532650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.532650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.815387 (E_RNA) where: Base-Base interactions energy: -246.774 where: short stacking energy: -103.742 Base-Backbone interact. energy: -0.030 local terms energy: -114.011707 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -347.678592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.678592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.596554 (E_RNA) where: Base-Base interactions energy: -233.989 where: short stacking energy: -112.805 Base-Backbone interact. energy: -0.356 local terms energy: -114.251737 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -31.789 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: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -346.189177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.189177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.608877 (E_RNA) where: Base-Base interactions energy: -231.533 where: short stacking energy: -108.158 Base-Backbone interact. energy: -0.147 local terms energy: -114.928388 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -334.024168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.024168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.215763 (E_RNA) where: Base-Base interactions energy: -235.811 where: short stacking energy: -107.773 Base-Backbone interact. energy: -0.370 local terms energy: -98.035334 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -306.528619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.528619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.704084 (E_RNA) where: Base-Base interactions energy: -215.298 where: short stacking energy: -90.673 Base-Backbone interact. energy: -0.057 local terms energy: -92.349686 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 1.175 (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: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -389.726888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.726888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.932598 (E_RNA) where: Base-Base interactions energy: -259.011 where: short stacking energy: -113.868 Base-Backbone interact. energy: -0.021 local terms energy: -130.900168 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -382.991907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.991907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.035562 (E_RNA) where: Base-Base interactions energy: -250.174 where: short stacking energy: -110.653 Base-Backbone interact. energy: -0.062 local terms energy: -132.799198 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -374.328336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.328336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.537799 (E_RNA) where: Base-Base interactions energy: -256.189 where: short stacking energy: -117.145 Base-Backbone interact. energy: -0.632 local terms energy: -117.717255 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -373.148474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.148474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.339848 (E_RNA) where: Base-Base interactions energy: -253.475 where: short stacking energy: -115.691 Base-Backbone interact. energy: -0.302 local terms energy: -119.563185 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -29.644 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: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -364.316258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.316258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.546492 (E_RNA) where: Base-Base interactions energy: -254.813 where: short stacking energy: -116.364 Base-Backbone interact. energy: -0.216 local terms energy: -109.517135 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -364.149602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.149602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.443651 (E_RNA) where: Base-Base interactions energy: -245.626 where: short stacking energy: -108.268 Base-Backbone interact. energy: -1.334 local terms energy: -117.484396 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -34.689 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: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -348.056334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.056334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.306969 (E_RNA) where: Base-Base interactions energy: -239.870 where: short stacking energy: -108.340 Base-Backbone interact. energy: -0.084 local terms energy: -108.352961 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -330.615517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.615517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.778314 (E_RNA) where: Base-Base interactions energy: -235.751 where: short stacking energy: -100.015 Base-Backbone interact. energy: -0.078 local terms energy: -94.948540 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -345.670884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.670884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.187444 (E_RNA) where: Base-Base interactions energy: -236.315 where: short stacking energy: -104.278 Base-Backbone interact. energy: -0.007 local terms energy: -109.865424 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -318.136192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.136192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.547507 (E_RNA) where: Base-Base interactions energy: -222.016 where: short stacking energy: -101.065 Base-Backbone interact. energy: -0.210 local terms energy: -96.321489 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -392.010858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.010858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.244892 (E_RNA) where: Base-Base interactions energy: -265.198 where: short stacking energy: -122.670 Base-Backbone interact. energy: -0.030 local terms energy: -127.016494 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -380.583773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.583773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.826216 (E_RNA) where: Base-Base interactions energy: -255.860 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.817 local terms energy: -124.149848 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -385.118479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.118479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.290207 (E_RNA) where: Base-Base interactions energy: -262.668 where: short stacking energy: -119.879 Base-Backbone interact. energy: -0.626 local terms energy: -121.996449 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -374.290695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.290695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.581101 (E_RNA) where: Base-Base interactions energy: -250.845 where: short stacking energy: -106.178 Base-Backbone interact. energy: -0.007 local terms energy: -123.728306 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -31.232 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: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -366.220994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.220994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.342931 (E_RNA) where: Base-Base interactions energy: -257.323 where: short stacking energy: -108.981 Base-Backbone interact. energy: -0.431 local terms energy: -108.589051 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -366.018665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.018665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.234779 (E_RNA) where: Base-Base interactions energy: -246.403 where: short stacking energy: -106.652 Base-Backbone interact. energy: -0.024 local terms energy: -119.807336 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -353.911116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.911116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.089356 (E_RNA) where: Base-Base interactions energy: -251.421 where: short stacking energy: -116.643 Base-Backbone interact. energy: -0.001 local terms energy: -102.667779 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -8.601 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -34.555 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -339.656238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.656238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.746176 (E_RNA) where: Base-Base interactions energy: -227.845 where: short stacking energy: -94.564 Base-Backbone interact. energy: -0.110 local terms energy: -111.791839 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -27.874 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: 475 Temperature: 1.300000 Total energy: -340.712938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.712938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.738099 (E_RNA) where: Base-Base interactions energy: -241.480 where: short stacking energy: -102.573 Base-Backbone interact. energy: -0.003 local terms energy: -99.254465 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -313.091491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.091491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.387946 (E_RNA) where: Base-Base interactions energy: -219.049 where: short stacking energy: -84.349 Base-Backbone interact. energy: -0.053 local terms energy: -94.286279 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -399.999749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.999749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.194150 (E_RNA) where: Base-Base interactions energy: -272.025 where: short stacking energy: -128.892 Base-Backbone interact. energy: -0.000 local terms energy: -128.168786 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -392.322672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.322672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.534369 (E_RNA) where: Base-Base interactions energy: -262.228 where: short stacking energy: -118.137 Base-Backbone interact. energy: -0.012 local terms energy: -130.294389 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -37.641 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: 476 Temperature: 1.000000 Total energy: -366.726706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.726706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.122110 (E_RNA) where: Base-Base interactions energy: -254.356 where: short stacking energy: -114.038 Base-Backbone interact. energy: 0.068 local terms energy: -112.834769 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -35.968 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: 476 Temperature: 1.050000 Total energy: -393.840445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.840445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.017132 (E_RNA) where: Base-Base interactions energy: -270.529 where: short stacking energy: -120.737 Base-Backbone interact. energy: -0.392 local terms energy: -123.096086 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -363.702739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.702739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.894281 (E_RNA) where: Base-Base interactions energy: -251.772 where: short stacking energy: -114.174 Base-Backbone interact. energy: -0.005 local terms energy: -112.117391 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -355.787946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.787946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.141659 (E_RNA) where: Base-Base interactions energy: -247.535 where: short stacking energy: -110.404 Base-Backbone interact. energy: -1.072 local terms energy: -107.534303 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -32.541 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: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -354.740058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.740058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.951129 (E_RNA) where: Base-Base interactions energy: -239.080 where: short stacking energy: -112.131 Base-Backbone interact. energy: -0.252 local terms energy: -115.619346 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -334.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.236610 (E_RNA) where: Base-Base interactions energy: -228.472 where: short stacking energy: -100.133 Base-Backbone interact. energy: -0.199 local terms energy: -106.565341 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -32.284 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: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -338.058432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.058432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.471511 (E_RNA) where: Base-Base interactions energy: -239.370 where: short stacking energy: -104.597 Base-Backbone interact. energy: -0.001 local terms energy: -99.100230 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -29.907 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: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -326.326713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.326713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.102980 (E_RNA) where: Base-Base interactions energy: -222.230 where: short stacking energy: -97.631 Base-Backbone interact. energy: -0.026 local terms energy: -104.846713 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -27.127 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: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -388.085122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.085122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.113905 (E_RNA) where: Base-Base interactions energy: -260.470 where: short stacking energy: -118.463 Base-Backbone interact. energy: -0.004 local terms energy: -127.640685 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -387.124449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.124449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.286913 (E_RNA) where: Base-Base interactions energy: -265.600 where: short stacking energy: -114.933 Base-Backbone interact. energy: -0.143 local terms energy: -121.543477 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -385.136472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.136472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.429683 (E_RNA) where: Base-Base interactions energy: -257.841 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.000 local terms energy: -127.588903 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -370.912111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.912111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.568277 (E_RNA) where: Base-Base interactions energy: -245.508 where: short stacking energy: -113.017 Base-Backbone interact. energy: -0.058 local terms energy: -126.002390 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -34.631 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: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -359.737623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.737623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.143652 (E_RNA) where: Base-Base interactions energy: -238.759 where: short stacking energy: -103.162 Base-Backbone interact. energy: 0.081 local terms energy: -121.465771 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -357.085712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.085712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.356400 (E_RNA) where: Base-Base interactions energy: -247.580 where: short stacking energy: -111.797 Base-Backbone interact. energy: -0.007 local terms energy: -109.768986 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -345.444597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.444597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.776379 (E_RNA) where: Base-Base interactions energy: -241.994 where: short stacking energy: -106.603 Base-Backbone interact. energy: -0.211 local terms energy: -103.571667 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -31.280 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: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -337.727524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.727524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.918941 (E_RNA) where: Base-Base interactions energy: -229.468 where: short stacking energy: -99.046 Base-Backbone interact. energy: -0.118 local terms energy: -108.333357 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -338.253595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.253595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.536322 (E_RNA) where: Base-Base interactions energy: -235.228 where: short stacking energy: -100.950 Base-Backbone interact. energy: -1.120 local terms energy: -102.189212 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -32.957 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: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -307.986964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.986964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.224440 (E_RNA) where: Base-Base interactions energy: -219.551 where: short stacking energy: -96.035 Base-Backbone interact. energy: -0.028 local terms energy: -88.645591 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -11.262 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -26.340 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: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -397.002083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.002083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.270160 (E_RNA) where: Base-Base interactions energy: -266.683 where: short stacking energy: -120.020 Base-Backbone interact. energy: -1.079 local terms energy: -129.507930 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -34.051 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: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -387.916527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.916527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.118881 (E_RNA) where: Base-Base interactions energy: -269.324 where: short stacking energy: -119.711 Base-Backbone interact. energy: -0.086 local terms energy: -118.708272 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -386.215609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.215609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.254695 (E_RNA) where: Base-Base interactions energy: -263.285 where: short stacking energy: -114.737 Base-Backbone interact. energy: -0.502 local terms energy: -122.468008 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -368.849475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.849475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.207099 (E_RNA) where: Base-Base interactions energy: -248.212 where: short stacking energy: -115.150 Base-Backbone interact. energy: -0.782 local terms energy: -120.213026 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -34.773 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: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -360.530643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.530643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.995858 (E_RNA) where: Base-Base interactions energy: -242.425 where: short stacking energy: -99.342 Base-Backbone interact. energy: -0.393 local terms energy: -118.178582 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -31.022 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: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -350.673268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.673268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.893019 (E_RNA) where: Base-Base interactions energy: -237.302 where: short stacking energy: -102.592 Base-Backbone interact. energy: -0.045 local terms energy: -113.546151 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -34.220 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: 478 Temperature: 1.200000 Total energy: -354.730220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.730220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.861598 (E_RNA) where: Base-Base interactions energy: -249.196 where: short stacking energy: -101.258 Base-Backbone interact. energy: -0.029 local terms energy: -105.635995 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -352.814827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.814827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.894730 (E_RNA) where: Base-Base interactions energy: -231.406 where: short stacking energy: -100.413 Base-Backbone interact. energy: -0.000 local terms energy: -121.488674 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -34.504 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: 478 Temperature: 1.300000 Total energy: -310.133094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.133094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.323718 (E_RNA) where: Base-Base interactions energy: -217.197 where: short stacking energy: -84.467 Base-Backbone interact. energy: -0.691 local terms energy: -92.436665 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -22.488 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: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -329.533383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.533383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.841239 (E_RNA) where: Base-Base interactions energy: -220.878 where: short stacking energy: -99.602 Base-Backbone interact. energy: 1.659 local terms energy: -110.622145 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -390.514501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.514501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.522264 (E_RNA) where: Base-Base interactions energy: -270.282 where: short stacking energy: -121.368 Base-Backbone interact. energy: -0.166 local terms energy: -120.074266 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -384.509911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.509911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.876741 (E_RNA) where: Base-Base interactions energy: -259.307 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.156 local terms energy: -125.413140 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -381.501684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.501684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.538618 (E_RNA) where: Base-Base interactions energy: -262.199 where: short stacking energy: -119.792 Base-Backbone interact. energy: -0.243 local terms energy: -119.096885 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -384.413192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.413192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.465247 (E_RNA) where: Base-Base interactions energy: -270.488 where: short stacking energy: -112.744 Base-Backbone interact. energy: 0.361 local terms energy: -114.338595 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -368.637133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.637133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.685310 (E_RNA) where: Base-Base interactions energy: -254.674 where: short stacking energy: -109.782 Base-Backbone interact. energy: -0.007 local terms energy: -114.004617 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -353.496604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.496604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.527060 (E_RNA) where: Base-Base interactions energy: -234.459 where: short stacking energy: -100.374 Base-Backbone interact. energy: -0.190 local terms energy: -118.878871 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -30.555 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: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -351.731575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.731575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.083662 (E_RNA) where: Base-Base interactions energy: -237.388 where: short stacking energy: -114.672 Base-Backbone interact. energy: -0.005 local terms energy: -114.690546 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -335.018542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.018542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.312242 (E_RNA) where: Base-Base interactions energy: -232.261 where: short stacking energy: -101.322 Base-Backbone interact. energy: -0.042 local terms energy: -103.008609 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -30.672 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: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -339.674396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.674396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.280172 (E_RNA) where: Base-Base interactions energy: -231.951 where: short stacking energy: -101.599 Base-Backbone interact. energy: -0.021 local terms energy: -108.308422 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -30.274 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: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -325.753627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.753627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.537558 (E_RNA) where: Base-Base interactions energy: -227.677 where: short stacking energy: -100.199 Base-Backbone interact. energy: -0.318 local terms energy: -98.542427 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -29.389 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: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -391.074677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.074677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.182083 (E_RNA) where: Base-Base interactions energy: -267.115 where: short stacking energy: -125.197 Base-Backbone interact. energy: -0.288 local terms energy: -123.779054 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -391.860504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.860504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.190459 (E_RNA) where: Base-Base interactions energy: -264.684 where: short stacking energy: -119.806 Base-Backbone interact. energy: -0.002 local terms energy: -127.504262 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -35.157 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: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -368.586083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.586083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.650254 (E_RNA) where: Base-Base interactions energy: -243.405 where: short stacking energy: -114.281 Base-Backbone interact. energy: -0.007 local terms energy: -125.238580 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -35.996 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: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -368.603226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.603226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.120690 (E_RNA) where: Base-Base interactions energy: -253.319 where: short stacking energy: -110.904 Base-Backbone interact. energy: -0.100 local terms energy: -115.701673 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -365.941113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.941113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.155231 (E_RNA) where: Base-Base interactions energy: -251.187 where: short stacking energy: -103.038 Base-Backbone interact. energy: -0.107 local terms energy: -114.861408 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -357.735027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.735027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.904976 (E_RNA) where: Base-Base interactions energy: -241.205 where: short stacking energy: -104.431 Base-Backbone interact. energy: -0.002 local terms energy: -116.697976 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -338.961663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.961663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.918556 (E_RNA) where: Base-Base interactions energy: -233.733 where: short stacking energy: -94.455 Base-Backbone interact. energy: 1.153 local terms energy: -107.339294 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -36.008 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: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -351.172086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.172086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.347735 (E_RNA) where: Base-Base interactions energy: -237.639 where: short stacking energy: -106.293 Base-Backbone interact. energy: -0.018 local terms energy: -113.690495 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -31.355 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: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -327.646313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.646313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.305671 (E_RNA) where: Base-Base interactions energy: -223.088 where: short stacking energy: -101.524 Base-Backbone interact. energy: -0.005 local terms energy: -105.212864 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -27.833 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -322.286339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.286339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.411448 (E_RNA) where: Base-Base interactions energy: -218.565 where: short stacking energy: -97.445 Base-Backbone interact. energy: 3.270 local terms energy: -107.116389 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -27.760 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: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -385.998749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.998749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.161310 (E_RNA) where: Base-Base interactions energy: -269.823 where: short stacking energy: -120.150 Base-Backbone interact. energy: -0.392 local terms energy: -115.946179 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -370.296360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.296360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.578302 (E_RNA) where: Base-Base interactions energy: -247.977 where: short stacking energy: -107.432 Base-Backbone interact. energy: -0.045 local terms energy: -122.556314 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -364.948891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.948891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.074599 (E_RNA) where: Base-Base interactions energy: -246.656 where: short stacking energy: -106.302 Base-Backbone interact. energy: -0.156 local terms energy: -118.262601 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -386.106495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.106495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.155991 (E_RNA) where: Base-Base interactions energy: -265.941 where: short stacking energy: -115.285 Base-Backbone interact. energy: -0.128 local terms energy: -120.086307 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -32.923 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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -360.926412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.926412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.977289 (E_RNA) where: Base-Base interactions energy: -242.648 where: short stacking energy: -114.195 Base-Backbone interact. energy: -0.104 local terms energy: -118.225851 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -36.091 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: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -362.899864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.899864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.002122 (E_RNA) where: Base-Base interactions energy: -241.882 where: short stacking energy: -108.638 Base-Backbone interact. energy: -0.117 local terms energy: -121.002933 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -35.654 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: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -342.258733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.258733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.486912 (E_RNA) where: Base-Base interactions energy: -236.652 where: short stacking energy: -103.422 Base-Backbone interact. energy: -0.352 local terms energy: -105.483645 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -358.321076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.321076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.639071 (E_RNA) where: Base-Base interactions energy: -254.409 where: short stacking energy: -118.473 Base-Backbone interact. energy: -0.001 local terms energy: -104.229650 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -11.203 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -335.552666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.552666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.834881 (E_RNA) where: Base-Base interactions energy: -232.379 where: short stacking energy: -98.897 Base-Backbone interact. energy: -0.134 local terms energy: -103.321935 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -314.410152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.410152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.523675 (E_RNA) where: Base-Base interactions energy: -203.834 where: short stacking energy: -85.876 Base-Backbone interact. energy: -0.034 local terms energy: -110.655708 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -28.731 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: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -396.782262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.782262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.838930 (E_RNA) where: Base-Base interactions energy: -265.586 where: short stacking energy: -123.837 Base-Backbone interact. energy: -2.272 local terms energy: -128.981022 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -392.091993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.091993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.181302 (E_RNA) where: Base-Base interactions energy: -264.368 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.122 local terms energy: -127.691082 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -377.941091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.941091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.556188 (E_RNA) where: Base-Base interactions energy: -263.485 where: short stacking energy: -119.670 Base-Backbone interact. energy: -0.173 local terms energy: -114.898003 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -32.745 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: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -364.003540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.003540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.288901 (E_RNA) where: Base-Base interactions energy: -248.115 where: short stacking energy: -113.443 Base-Backbone interact. energy: -0.804 local terms energy: -115.369570 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -34.148 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: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -369.406076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.406076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.597038 (E_RNA) where: Base-Base interactions energy: -252.870 where: short stacking energy: -120.852 Base-Backbone interact. energy: -0.697 local terms energy: -116.029268 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -368.241840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.241840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.554979 (E_RNA) where: Base-Base interactions energy: -248.737 where: short stacking energy: -112.373 Base-Backbone interact. energy: -0.006 local terms energy: -119.811612 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -331.987123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.987123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.151940 (E_RNA) where: Base-Base interactions energy: -227.912 where: short stacking energy: -102.087 Base-Backbone interact. energy: -0.107 local terms energy: -104.133173 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -314.719937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.719937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.931149 (E_RNA) where: Base-Base interactions energy: -222.638 where: short stacking energy: -91.877 Base-Backbone interact. energy: -0.771 local terms energy: -91.521734 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -326.683748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.683748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.949803 (E_RNA) where: Base-Base interactions energy: -228.287 where: short stacking energy: -88.643 Base-Backbone interact. energy: 0.340 local terms energy: -99.002940 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -23.972 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: 482 Temperature: 1.350000 Total energy: -329.328131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.328131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.836633 (E_RNA) where: Base-Base interactions energy: -228.044 where: short stacking energy: -102.191 Base-Backbone interact. energy: -0.049 local terms energy: -101.743381 where: bonds (distance) C4'-P energy: -9.828 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -34.332 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: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -394.224776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.224776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.224776 (E_RNA) where: Base-Base interactions energy: -267.167 where: short stacking energy: -121.404 Base-Backbone interact. energy: -0.042 local terms energy: -127.015850 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -387.564380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.564380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.941194 (E_RNA) where: Base-Base interactions energy: -258.808 where: short stacking energy: -118.943 Base-Backbone interact. energy: -0.002 local terms energy: -129.130993 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -380.491608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.491608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.631603 (E_RNA) where: Base-Base interactions energy: -266.873 where: short stacking energy: -111.350 Base-Backbone interact. energy: -0.039 local terms energy: -113.720337 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -370.458387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.458387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.945423 (E_RNA) where: Base-Base interactions energy: -242.770 where: short stacking energy: -106.326 Base-Backbone interact. energy: -1.208 local terms energy: -126.967674 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -35.595 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: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -363.488842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.488842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.766753 (E_RNA) where: Base-Base interactions energy: -257.126 where: short stacking energy: -113.237 Base-Backbone interact. energy: -0.026 local terms energy: -106.614524 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -31.569 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: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -354.750357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.750357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.997606 (E_RNA) where: Base-Base interactions energy: -240.800 where: short stacking energy: -106.702 Base-Backbone interact. energy: -0.340 local terms energy: -113.856659 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -340.320210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.320210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.491680 (E_RNA) where: Base-Base interactions energy: -235.727 where: short stacking energy: -106.896 Base-Backbone interact. energy: -0.828 local terms energy: -103.936457 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -34.965 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: 483 Temperature: 1.250000 Total energy: -345.583244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.583244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.165029 (E_RNA) where: Base-Base interactions energy: -229.090 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.013 local terms energy: -117.062637 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -31.898 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: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -311.511318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.511318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.953238 (E_RNA) where: Base-Base interactions energy: -213.258 where: short stacking energy: -91.144 Base-Backbone interact. energy: -0.532 local terms energy: -98.163098 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -21.592 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: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -334.865186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.865186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.124261 (E_RNA) where: Base-Base interactions energy: -224.612 where: short stacking energy: -101.820 Base-Backbone interact. energy: 2.396 local terms energy: -112.909156 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -393.200679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.200679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.314483 (E_RNA) where: Base-Base interactions energy: -261.152 where: short stacking energy: -116.781 Base-Backbone interact. energy: -3.152 local terms energy: -129.009919 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -375.951484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.951484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.124458 (E_RNA) where: Base-Base interactions energy: -254.640 where: short stacking energy: -113.319 Base-Backbone interact. energy: -0.002 local terms energy: -121.481852 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -34.286 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: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -382.313160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.313160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.344644 (E_RNA) where: Base-Base interactions energy: -269.433 where: short stacking energy: -118.905 Base-Backbone interact. energy: -0.208 local terms energy: -112.703394 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -374.566344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.566344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.861359 (E_RNA) where: Base-Base interactions energy: -258.606 where: short stacking energy: -112.679 Base-Backbone interact. energy: -0.054 local terms energy: -116.201289 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -358.284167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.284167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.510949 (E_RNA) where: Base-Base interactions energy: -237.347 where: short stacking energy: -104.670 Base-Backbone interact. energy: -0.591 local terms energy: -120.572739 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -30.553 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: 484 Temperature: 1.150000 Total energy: -353.224161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.224161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.588357 (E_RNA) where: Base-Base interactions energy: -247.661 where: short stacking energy: -110.475 Base-Backbone interact. energy: -0.176 local terms energy: -105.751357 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -351.236059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.236059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.540105 (E_RNA) where: Base-Base interactions energy: -236.116 where: short stacking energy: -111.056 Base-Backbone interact. energy: -0.101 local terms energy: -115.322731 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -35.196 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: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -332.768929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.768929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.996699 (E_RNA) where: Base-Base interactions energy: -228.919 where: short stacking energy: -95.678 Base-Backbone interact. energy: -0.102 local terms energy: -103.976157 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -344.756338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.756338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.838984 (E_RNA) where: Base-Base interactions energy: -232.341 where: short stacking energy: -97.952 Base-Backbone interact. energy: -0.380 local terms energy: -112.118224 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -27.345 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: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -332.138919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.138919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.455811 (E_RNA) where: Base-Base interactions energy: -226.438 where: short stacking energy: -95.757 Base-Backbone interact. energy: 0.882 local terms energy: -106.899640 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -391.657167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.657167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.970279 (E_RNA) where: Base-Base interactions energy: -263.796 where: short stacking energy: -117.142 Base-Backbone interact. energy: -0.013 local terms energy: -128.161282 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -392.624394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.624394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.800705 (E_RNA) where: Base-Base interactions energy: -268.883 where: short stacking energy: -124.073 Base-Backbone interact. energy: -0.414 local terms energy: -123.503696 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -381.877198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.877198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.009598 (E_RNA) where: Base-Base interactions energy: -256.267 where: short stacking energy: -111.385 Base-Backbone interact. energy: -0.498 local terms energy: -125.244130 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -37.643 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: 485 Temperature: 1.050000 Total energy: -368.333156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.333156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.507147 (E_RNA) where: Base-Base interactions energy: -260.227 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.003 local terms energy: -108.277432 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -370.636831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.636831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.797885 (E_RNA) where: Base-Base interactions energy: -252.332 where: short stacking energy: -106.893 Base-Backbone interact. energy: -0.110 local terms energy: -118.355970 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -366.437252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.437252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.716645 (E_RNA) where: Base-Base interactions energy: -256.870 where: short stacking energy: -114.789 Base-Backbone interact. energy: -0.001 local terms energy: -109.845544 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -344.169432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.169432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.588075 (E_RNA) where: Base-Base interactions energy: -229.843 where: short stacking energy: -98.329 Base-Backbone interact. energy: -0.055 local terms energy: -114.690253 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -31.066 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: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -350.969425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.969425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.283818 (E_RNA) where: Base-Base interactions energy: -243.299 where: short stacking energy: -106.621 Base-Backbone interact. energy: -0.112 local terms energy: -107.873477 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -327.018988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.018988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.447066 (E_RNA) where: Base-Base interactions energy: -232.645 where: short stacking energy: -96.351 Base-Backbone interact. energy: 0.115 local terms energy: -94.916388 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -316.399461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.399461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.873801 (E_RNA) where: Base-Base interactions energy: -226.752 where: short stacking energy: -95.885 Base-Backbone interact. energy: -0.094 local terms energy: -90.027880 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -10.613 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -386.248309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.248309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.450125 (E_RNA) where: Base-Base interactions energy: -257.301 where: short stacking energy: -118.351 Base-Backbone interact. energy: -0.042 local terms energy: -129.107179 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -386.351762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.351762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.772922 (E_RNA) where: Base-Base interactions energy: -263.197 where: short stacking energy: -109.108 Base-Backbone interact. energy: -0.013 local terms energy: -123.562418 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -33.744 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: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -380.649199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.649199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.992375 (E_RNA) where: Base-Base interactions energy: -264.153 where: short stacking energy: -114.594 Base-Backbone interact. energy: -0.043 local terms energy: -116.796084 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -360.520453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.520453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.710123 (E_RNA) where: Base-Base interactions energy: -250.672 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.729 local terms energy: -109.309092 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -36.155 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: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -361.675901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.675901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.766505 (E_RNA) where: Base-Base interactions energy: -240.240 where: short stacking energy: -105.889 Base-Backbone interact. energy: -0.041 local terms energy: -121.486461 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -351.240293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.240293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.329924 (E_RNA) where: Base-Base interactions energy: -243.316 where: short stacking energy: -110.294 Base-Backbone interact. energy: -0.125 local terms energy: -107.888450 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -32.441 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: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -355.077262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.077262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.236572 (E_RNA) where: Base-Base interactions energy: -236.971 where: short stacking energy: -103.359 Base-Backbone interact. energy: -0.105 local terms energy: -118.159666 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -34.089 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: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -339.395314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.395314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.880809 (E_RNA) where: Base-Base interactions energy: -228.400 where: short stacking energy: -95.110 Base-Backbone interact. energy: -0.405 local terms energy: -111.075394 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -325.415628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.415628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.472036 (E_RNA) where: Base-Base interactions energy: -226.136 where: short stacking energy: -96.099 Base-Backbone interact. energy: 0.472 local terms energy: -99.807835 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -325.423947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.423947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.132955 (E_RNA) where: Base-Base interactions energy: -224.987 where: short stacking energy: -98.982 Base-Backbone interact. energy: -0.063 local terms energy: -101.082680 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -381.976694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.976694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.021993 (E_RNA) where: Base-Base interactions energy: -254.569 where: short stacking energy: -114.017 Base-Backbone interact. energy: 0.110 local terms energy: -127.563378 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -385.168248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.168248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.299380 (E_RNA) where: Base-Base interactions energy: -266.412 where: short stacking energy: -121.541 Base-Backbone interact. energy: -0.053 local terms energy: -118.834622 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -375.152471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.152471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.227858 (E_RNA) where: Base-Base interactions energy: -254.834 where: short stacking energy: -111.541 Base-Backbone interact. energy: -0.325 local terms energy: -120.068903 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -361.521557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.521557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.559163 (E_RNA) where: Base-Base interactions energy: -244.749 where: short stacking energy: -116.308 Base-Backbone interact. energy: -0.077 local terms energy: -116.733484 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -361.847113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.847113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.097827 (E_RNA) where: Base-Base interactions energy: -239.488 where: short stacking energy: -103.438 Base-Backbone interact. energy: 1.511 local terms energy: -124.121230 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -34.970 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: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -374.913197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.913197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.133474 (E_RNA) where: Base-Base interactions energy: -249.718 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.571 local terms energy: -124.843900 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -36.397 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: 487 Temperature: 1.200000 Total energy: -346.839325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.839325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.006116 (E_RNA) where: Base-Base interactions energy: -237.143 where: short stacking energy: -99.183 Base-Backbone interact. energy: -0.054 local terms energy: -109.808693 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -346.810888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.810888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.039216 (E_RNA) where: Base-Base interactions energy: -228.982 where: short stacking energy: -98.716 Base-Backbone interact. energy: -0.383 local terms energy: -117.674008 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -342.326359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.326359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.787654 (E_RNA) where: Base-Base interactions energy: -231.493 where: short stacking energy: -101.493 Base-Backbone interact. energy: 1.165 local terms energy: -112.458940 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -34.049 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: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -306.122126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.122126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.438496 (E_RNA) where: Base-Base interactions energy: -218.929 where: short stacking energy: -92.539 Base-Backbone interact. energy: -0.057 local terms energy: -87.452541 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -387.534260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.534260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.840867 (E_RNA) where: Base-Base interactions energy: -271.144 where: short stacking energy: -123.602 Base-Backbone interact. energy: -1.363 local terms energy: -115.333346 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -39.089 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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -386.349077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.349077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.454275 (E_RNA) where: Base-Base interactions energy: -263.639 where: short stacking energy: -113.391 Base-Backbone interact. energy: 0.457 local terms energy: -123.273140 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -384.024417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.024417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.024417 (E_RNA) where: Base-Base interactions energy: -267.685 where: short stacking energy: -118.258 Base-Backbone interact. energy: -0.006 local terms energy: -116.333754 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -36.404 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: 488 Temperature: 1.050000 Total energy: -375.310798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.310798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.460101 (E_RNA) where: Base-Base interactions energy: -259.515 where: short stacking energy: -118.513 Base-Backbone interact. energy: -0.003 local terms energy: -115.942780 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -363.119848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.119848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.189840 (E_RNA) where: Base-Base interactions energy: -248.242 where: short stacking energy: -115.601 Base-Backbone interact. energy: -0.001 local terms energy: -114.947224 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -355.466970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.466970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.624298 (E_RNA) where: Base-Base interactions energy: -240.350 where: short stacking energy: -105.237 Base-Backbone interact. energy: -0.059 local terms energy: -115.214644 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -359.075452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.075452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.247985 (E_RNA) where: Base-Base interactions energy: -240.983 where: short stacking energy: -109.622 Base-Backbone interact. energy: -0.024 local terms energy: -118.240698 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -339.124842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.124842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.328102 (E_RNA) where: Base-Base interactions energy: -234.342 where: short stacking energy: -102.713 Base-Backbone interact. energy: -0.332 local terms energy: -104.654448 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -30.887 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: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -329.494287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.494287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.827063 (E_RNA) where: Base-Base interactions energy: -221.175 where: short stacking energy: -100.857 Base-Backbone interact. energy: -0.037 local terms energy: -108.615531 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -333.669084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.669084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.892784 (E_RNA) where: Base-Base interactions energy: -218.335 where: short stacking energy: -96.451 Base-Backbone interact. energy: -0.099 local terms energy: -115.458899 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -29.121 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: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -402.326129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.326129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.587905 (E_RNA) where: Base-Base interactions energy: -272.295 where: short stacking energy: -122.888 Base-Backbone interact. energy: -0.064 local terms energy: -130.228544 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -37.395 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: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -385.970996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.970996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.026776 (E_RNA) where: Base-Base interactions energy: -261.093 where: short stacking energy: -115.493 Base-Backbone interact. energy: -0.180 local terms energy: -124.753670 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -374.848278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.848278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.998680 (E_RNA) where: Base-Base interactions energy: -256.306 where: short stacking energy: -107.246 Base-Backbone interact. energy: -0.104 local terms energy: -118.589071 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -374.919366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.919366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.976786 (E_RNA) where: Base-Base interactions energy: -255.298 where: short stacking energy: -111.675 Base-Backbone interact. energy: -1.046 local terms energy: -118.632159 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -373.299612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.299612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.903611 (E_RNA) where: Base-Base interactions energy: -257.782 where: short stacking energy: -118.897 Base-Backbone interact. energy: -1.663 local terms energy: -114.458732 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -38.349 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: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -353.388769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.388769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.731827 (E_RNA) where: Base-Base interactions energy: -242.169 where: short stacking energy: -102.439 Base-Backbone interact. energy: -0.161 local terms energy: -111.401957 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -31.641 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: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -345.676023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.676023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.877707 (E_RNA) where: Base-Base interactions energy: -227.826 where: short stacking energy: -104.422 Base-Backbone interact. energy: -0.001 local terms energy: -118.050341 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -35.482 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: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -365.198078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.198078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.486158 (E_RNA) where: Base-Base interactions energy: -249.572 where: short stacking energy: -114.555 Base-Backbone interact. energy: -0.276 local terms energy: -115.637312 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -318.791998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.791998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.026073 (E_RNA) where: Base-Base interactions energy: -220.430 where: short stacking energy: -94.081 Base-Backbone interact. energy: -0.201 local terms energy: -98.394739 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -28.375 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: 489 Temperature: 1.350000 Total energy: -287.028347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.028347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.598193 (E_RNA) where: Base-Base interactions energy: -193.154 where: short stacking energy: -78.092 Base-Backbone interact. energy: -0.155 local terms energy: -94.288859 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -23.687 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: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -393.145899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.145899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.235638 (E_RNA) where: Base-Base interactions energy: -271.376 where: short stacking energy: -116.020 Base-Backbone interact. energy: -0.036 local terms energy: -121.823256 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -391.225999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.225999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.415460 (E_RNA) where: Base-Base interactions energy: -265.597 where: short stacking energy: -107.868 Base-Backbone interact. energy: -1.296 local terms energy: -124.522692 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -376.925508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.925508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.164789 (E_RNA) where: Base-Base interactions energy: -257.761 where: short stacking energy: -118.904 Base-Backbone interact. energy: -0.623 local terms energy: -118.780322 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -35.315 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: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -385.349934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.349934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.556350 (E_RNA) where: Base-Base interactions energy: -262.023 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.055 local terms energy: -123.477969 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -353.997090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.997090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.137419 (E_RNA) where: Base-Base interactions energy: -240.169 where: short stacking energy: -101.233 Base-Backbone interact. energy: -0.049 local terms energy: -113.919266 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -365.802367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.802367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.912135 (E_RNA) where: Base-Base interactions energy: -249.034 where: short stacking energy: -109.916 Base-Backbone interact. energy: 0.550 local terms energy: -117.428641 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -347.300401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.300401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.532690 (E_RNA) where: Base-Base interactions energy: -234.966 where: short stacking energy: -109.051 Base-Backbone interact. energy: -0.577 local terms energy: -111.989444 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -345.456181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.456181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.463651 (E_RNA) where: Base-Base interactions energy: -243.204 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.070 local terms energy: -102.189596 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -283.855277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.855277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.241794 (E_RNA) where: Base-Base interactions energy: -196.429 where: short stacking energy: -88.200 Base-Backbone interact. energy: -0.069 local terms energy: -89.744439 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -316.895294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.895294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.212486 (E_RNA) where: Base-Base interactions energy: -220.152 where: short stacking energy: -91.905 Base-Backbone interact. energy: 0.556 local terms energy: -97.616608 where: bonds (distance) C4'-P energy: -8.165 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -385.430801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.430801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.535127 (E_RNA) where: Base-Base interactions energy: -269.818 where: short stacking energy: -123.593 Base-Backbone interact. energy: -0.007 local terms energy: -115.709904 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -392.082637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.082637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.257281 (E_RNA) where: Base-Base interactions energy: -271.574 where: short stacking energy: -115.783 Base-Backbone interact. energy: 1.259 local terms energy: -121.942726 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -33.327 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: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -382.095501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.095501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.139890 (E_RNA) where: Base-Base interactions energy: -256.444 where: short stacking energy: -115.306 Base-Backbone interact. energy: -1.383 local terms energy: -124.312193 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -364.773317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.773317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.143055 (E_RNA) where: Base-Base interactions energy: -245.594 where: short stacking energy: -112.002 Base-Backbone interact. energy: -0.062 local terms energy: -119.486193 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -35.132 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: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -359.894480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.894480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.068409 (E_RNA) where: Base-Base interactions energy: -243.690 where: short stacking energy: -111.367 Base-Backbone interact. energy: -0.617 local terms energy: -115.760825 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -356.889471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.889471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.054087 (E_RNA) where: Base-Base interactions energy: -242.926 where: short stacking energy: -104.981 Base-Backbone interact. energy: -0.003 local terms energy: -114.125497 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -31.595 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: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -357.604402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.604402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.039470 (E_RNA) where: Base-Base interactions energy: -245.888 where: short stacking energy: -113.863 Base-Backbone interact. energy: -0.323 local terms energy: -111.828748 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -344.523094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.523094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.628893 (E_RNA) where: Base-Base interactions energy: -242.947 where: short stacking energy: -104.946 Base-Backbone interact. energy: -0.140 local terms energy: -101.541891 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -29.009 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: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -273.193335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.193335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.126751 (E_RNA) where: Base-Base interactions energy: -188.989 where: short stacking energy: -80.634 Base-Backbone interact. energy: -0.191 local terms energy: -89.947246 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -316.625791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.625791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.996845 (E_RNA) where: Base-Base interactions energy: -212.500 where: short stacking energy: -98.170 Base-Backbone interact. energy: -0.074 local terms energy: -104.422640 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -401.594023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.594023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.890387 (E_RNA) where: Base-Base interactions energy: -270.987 where: short stacking energy: -127.487 Base-Backbone interact. energy: 0.256 local terms energy: -131.158822 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -39.103 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: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -377.353186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.353186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.418199 (E_RNA) where: Base-Base interactions energy: -258.840 where: short stacking energy: -111.369 Base-Backbone interact. energy: -0.109 local terms energy: -118.469217 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -380.141050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.141050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.182542 (E_RNA) where: Base-Base interactions energy: -256.844 where: short stacking energy: -117.690 Base-Backbone interact. energy: -0.966 local terms energy: -122.371975 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -383.667592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.667592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.275086 (E_RNA) where: Base-Base interactions energy: -267.501 where: short stacking energy: -118.185 Base-Backbone interact. energy: -0.571 local terms energy: -116.203220 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -366.229434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.229434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.392576 (E_RNA) where: Base-Base interactions energy: -256.081 where: short stacking energy: -114.599 Base-Backbone interact. energy: -0.633 local terms energy: -109.679054 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -33.772 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: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -342.614160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.614160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.764898 (E_RNA) where: Base-Base interactions energy: -232.579 where: short stacking energy: -101.314 Base-Backbone interact. energy: -0.594 local terms energy: -109.592068 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -31.943 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: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -360.092620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.092620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.449628 (E_RNA) where: Base-Base interactions energy: -247.360 where: short stacking energy: -109.476 Base-Backbone interact. energy: -0.454 local terms energy: -112.634931 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -33.547 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: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -346.800530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.800530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.231992 (E_RNA) where: Base-Base interactions energy: -232.576 where: short stacking energy: -103.032 Base-Backbone interact. energy: -1.007 local terms energy: -113.649270 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -33.483 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: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -358.812108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.812108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.157454 (E_RNA) where: Base-Base interactions energy: -245.339 where: short stacking energy: -114.178 Base-Backbone interact. energy: -0.001 local terms energy: -113.817751 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -32.446 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: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -338.544219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.544219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.745324 (E_RNA) where: Base-Base interactions energy: -242.761 where: short stacking energy: -104.217 Base-Backbone interact. energy: -0.802 local terms energy: -95.181591 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -29.101 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: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -389.544837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.544837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.623996 (E_RNA) where: Base-Base interactions energy: -270.771 where: short stacking energy: -121.836 Base-Backbone interact. energy: -0.521 local terms energy: -118.332394 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -35.737 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: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -378.043685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.043685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.157687 (E_RNA) where: Base-Base interactions energy: -263.816 where: short stacking energy: -107.778 Base-Backbone interact. energy: -0.243 local terms energy: -114.098425 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -30.286 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: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -378.247741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.247741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.270700 (E_RNA) where: Base-Base interactions energy: -261.802 where: short stacking energy: -114.416 Base-Backbone interact. energy: 0.038 local terms energy: -116.506601 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -377.156483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.156483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.291246 (E_RNA) where: Base-Base interactions energy: -262.482 where: short stacking energy: -112.692 Base-Backbone interact. energy: 0.313 local terms energy: -115.121915 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -362.824830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.824830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.994440 (E_RNA) where: Base-Base interactions energy: -242.703 where: short stacking energy: -107.819 Base-Backbone interact. energy: -0.071 local terms energy: -120.220280 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -34.790 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: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -356.045514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.045514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.275731 (E_RNA) where: Base-Base interactions energy: -244.269 where: short stacking energy: -104.059 Base-Backbone interact. energy: -0.100 local terms energy: -111.906590 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -352.583446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.583446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.324368 (E_RNA) where: Base-Base interactions energy: -237.293 where: short stacking energy: -111.096 Base-Backbone interact. energy: -0.034 local terms energy: -115.997797 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -336.933798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.933798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.232672 (E_RNA) where: Base-Base interactions energy: -224.785 where: short stacking energy: -100.269 Base-Backbone interact. energy: -0.868 local terms energy: -111.579179 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -34.578 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: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -344.897574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.897574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.034445 (E_RNA) where: Base-Base interactions energy: -237.791 where: short stacking energy: -103.637 Base-Backbone interact. energy: -0.573 local terms energy: -106.670605 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -32.084 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: 493 Temperature: 1.350000 Total energy: -329.091262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.091262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.627011 (E_RNA) where: Base-Base interactions energy: -229.116 where: short stacking energy: -95.034 Base-Backbone interact. energy: -0.318 local terms energy: -100.192715 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -379.795823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.795823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.078384 (E_RNA) where: Base-Base interactions energy: -261.913 where: short stacking energy: -125.842 Base-Backbone interact. energy: -0.042 local terms energy: -118.123033 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -35.640 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: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -384.014331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.014331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.176687 (E_RNA) where: Base-Base interactions energy: -251.313 where: short stacking energy: -111.042 Base-Backbone interact. energy: -0.594 local terms energy: -132.270364 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -377.696698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.696698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.996227 (E_RNA) where: Base-Base interactions energy: -252.399 where: short stacking energy: -113.141 Base-Backbone interact. energy: 0.318 local terms energy: -125.915219 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -34.714 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: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -366.060038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.060038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.120198 (E_RNA) where: Base-Base interactions energy: -244.583 where: short stacking energy: -108.545 Base-Backbone interact. energy: -0.004 local terms energy: -121.533555 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -33.126 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: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -359.628996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.628996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.826344 (E_RNA) where: Base-Base interactions energy: -249.802 where: short stacking energy: -114.101 Base-Backbone interact. energy: -0.323 local terms energy: -109.701858 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -31.031 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: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -354.757672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.757672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.100453 (E_RNA) where: Base-Base interactions energy: -237.093 where: short stacking energy: -100.574 Base-Backbone interact. energy: -0.022 local terms energy: -117.985724 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -29.025 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: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -352.924378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.924378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.965492 (E_RNA) where: Base-Base interactions energy: -249.115 where: short stacking energy: -103.666 Base-Backbone interact. energy: -0.602 local terms energy: -103.247984 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -29.430 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: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -319.922222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.922222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.082884 (E_RNA) where: Base-Base interactions energy: -219.593 where: short stacking energy: -92.834 Base-Backbone interact. energy: -0.211 local terms energy: -100.278557 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -323.843371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.843371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.050909 (E_RNA) where: Base-Base interactions energy: -222.767 where: short stacking energy: -87.951 Base-Backbone interact. energy: -0.070 local terms energy: -101.213978 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -27.707 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: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -328.651178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.651178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.679286 (E_RNA) where: Base-Base interactions energy: -222.856 where: short stacking energy: -93.047 Base-Backbone interact. energy: -0.197 local terms energy: -105.626651 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -28.889 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: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -396.713362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.713362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.805171 (E_RNA) where: Base-Base interactions energy: -267.158 where: short stacking energy: -123.779 Base-Backbone interact. energy: -0.509 local terms energy: -129.137976 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -388.312086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.312086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.594713 (E_RNA) where: Base-Base interactions energy: -262.118 where: short stacking energy: -116.056 Base-Backbone interact. energy: -0.280 local terms energy: -126.196264 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -387.305264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.305264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.463962 (E_RNA) where: Base-Base interactions energy: -262.814 where: short stacking energy: -121.609 Base-Backbone interact. energy: -0.159 local terms energy: -124.491076 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -37.505 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: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -371.613265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.613265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.925028 (E_RNA) where: Base-Base interactions energy: -247.653 where: short stacking energy: -116.356 Base-Backbone interact. energy: -0.018 local terms energy: -124.253813 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -38.919 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: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -367.226247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.226247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.321917 (E_RNA) where: Base-Base interactions energy: -247.086 where: short stacking energy: -112.275 Base-Backbone interact. energy: -0.083 local terms energy: -120.152285 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -33.050 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: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -359.999547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.999547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.024175 (E_RNA) where: Base-Base interactions energy: -244.107 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.079 local terms energy: -115.838815 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -349.909115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.909115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.036688 (E_RNA) where: Base-Base interactions energy: -240.416 where: short stacking energy: -100.963 Base-Backbone interact. energy: 0.191 local terms energy: -109.812019 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -30.626 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: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -342.055055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.055055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.609103 (E_RNA) where: Base-Base interactions energy: -229.384 where: short stacking energy: -98.580 Base-Backbone interact. energy: -0.009 local terms energy: -113.216494 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -33.386 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: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -323.539078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.539078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.706441 (E_RNA) where: Base-Base interactions energy: -223.438 where: short stacking energy: -91.831 Base-Backbone interact. energy: -0.293 local terms energy: -99.975380 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -26.740 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: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -296.360317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.360317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.818484 (E_RNA) where: Base-Base interactions energy: -193.041 where: short stacking energy: -93.295 Base-Backbone interact. energy: 0.275 local terms energy: -105.052888 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -389.872920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.872920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.941767 (E_RNA) where: Base-Base interactions energy: -267.112 where: short stacking energy: -113.020 Base-Backbone interact. energy: -0.966 local terms energy: -121.863781 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -396.490835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.490835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.528359 (E_RNA) where: Base-Base interactions energy: -270.334 where: short stacking energy: -126.248 Base-Backbone interact. energy: -0.018 local terms energy: -126.175930 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -39.153 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: 496 Temperature: 1.000000 Total energy: -382.537982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.537982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.754564 (E_RNA) where: Base-Base interactions energy: -265.053 where: short stacking energy: -120.661 Base-Backbone interact. energy: -0.018 local terms energy: -117.683969 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -35.414 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: 496 Temperature: 1.050000 Total energy: -371.178675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.178675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.422984 (E_RNA) where: Base-Base interactions energy: -254.414 where: short stacking energy: -110.258 Base-Backbone interact. energy: -0.535 local terms energy: -116.473284 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -34.447 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: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -365.931870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.931870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.957275 (E_RNA) where: Base-Base interactions energy: -252.972 where: short stacking energy: -112.526 Base-Backbone interact. energy: -0.067 local terms energy: -112.917930 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -33.731 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: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -345.714108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.714108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.204673 (E_RNA) where: Base-Base interactions energy: -236.199 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.554 local terms energy: -109.451722 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -34.795 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: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -343.033932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.033932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.777455 (E_RNA) where: Base-Base interactions energy: -232.675 where: short stacking energy: -101.151 Base-Backbone interact. energy: -1.316 local terms energy: -109.786234 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -324.859680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.859680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.343078 (E_RNA) where: Base-Base interactions energy: -225.815 where: short stacking energy: -104.098 Base-Backbone interact. energy: -0.184 local terms energy: -99.344579 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -333.959409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.959409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.098981 (E_RNA) where: Base-Base interactions energy: -232.312 where: short stacking energy: -99.876 Base-Backbone interact. energy: -0.055 local terms energy: -101.732628 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -28.325 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: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -316.512198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.512198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.697200 (E_RNA) where: Base-Base interactions energy: -210.412 where: short stacking energy: -86.150 Base-Backbone interact. energy: -0.107 local terms energy: -106.179032 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -24.229 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: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -393.263986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.263986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.353156 (E_RNA) where: Base-Base interactions energy: -267.608 where: short stacking energy: -120.210 Base-Backbone interact. energy: -0.243 local terms energy: -125.502825 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -389.230815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.230815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.260695 (E_RNA) where: Base-Base interactions energy: -262.471 where: short stacking energy: -118.248 Base-Backbone interact. energy: -0.092 local terms energy: -126.697453 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -373.792057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.792057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.032216 (E_RNA) where: Base-Base interactions energy: -251.060 where: short stacking energy: -112.974 Base-Backbone interact. energy: -0.000 local terms energy: -122.971621 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -33.741 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: 497 Temperature: 1.050000 Total energy: -370.539540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.539540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.995212 (E_RNA) where: Base-Base interactions energy: -250.778 where: short stacking energy: -108.779 Base-Backbone interact. energy: -0.786 local terms energy: -119.431493 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -31.703 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: 497 Temperature: 1.100000 Total energy: -353.557546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.557546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.803455 (E_RNA) where: Base-Base interactions energy: -244.308 where: short stacking energy: -113.768 Base-Backbone interact. energy: -0.015 local terms energy: -109.480258 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -30.269 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: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -351.731036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.731036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.856499 (E_RNA) where: Base-Base interactions energy: -244.859 where: short stacking energy: -112.160 Base-Backbone interact. energy: -0.105 local terms energy: -106.892541 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -340.678703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.678703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.121852 (E_RNA) where: Base-Base interactions energy: -231.743 where: short stacking energy: -104.709 Base-Backbone interact. energy: -0.072 local terms energy: -109.306998 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -35.348 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: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -339.031632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.031632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.103062 (E_RNA) where: Base-Base interactions energy: -221.717 where: short stacking energy: -98.152 Base-Backbone interact. energy: -0.071 local terms energy: -117.314996 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -346.083488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.083488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.380172 (E_RNA) where: Base-Base interactions energy: -239.456 where: short stacking energy: -107.012 Base-Backbone interact. energy: -0.038 local terms energy: -106.886256 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -30.948 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: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -325.360456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.360456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.066707 (E_RNA) where: Base-Base interactions energy: -225.893 where: short stacking energy: -99.675 Base-Backbone interact. energy: -0.042 local terms energy: -100.131885 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -375.182549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.182549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.325140 (E_RNA) where: Base-Base interactions energy: -259.635 where: short stacking energy: -113.894 Base-Backbone interact. energy: 0.950 local terms energy: -116.640240 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -32.435 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: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -389.977053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.977053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.256559 (E_RNA) where: Base-Base interactions energy: -253.637 where: short stacking energy: -113.489 Base-Backbone interact. energy: -0.575 local terms energy: -136.044456 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -378.280939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.280939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.496639 (E_RNA) where: Base-Base interactions energy: -262.900 where: short stacking energy: -123.758 Base-Backbone interact. energy: -0.247 local terms energy: -115.350053 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -368.452746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.452746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.710385 (E_RNA) where: Base-Base interactions energy: -248.684 where: short stacking energy: -112.483 Base-Backbone interact. energy: -0.035 local terms energy: -119.991452 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -367.580728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.580728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.787381 (E_RNA) where: Base-Base interactions energy: -241.568 where: short stacking energy: -104.698 Base-Backbone interact. energy: -0.416 local terms energy: -125.803422 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -34.386 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: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -363.157039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.157039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.419662 (E_RNA) where: Base-Base interactions energy: -247.585 where: short stacking energy: -116.857 Base-Backbone interact. energy: -0.002 local terms energy: -115.832882 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -357.798860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.798860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.107899 (E_RNA) where: Base-Base interactions energy: -243.340 where: short stacking energy: -109.928 Base-Backbone interact. energy: -0.081 local terms energy: -114.686545 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -347.479532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.479532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.566898 (E_RNA) where: Base-Base interactions energy: -236.677 where: short stacking energy: -105.183 Base-Backbone interact. energy: -0.416 local terms energy: -110.473556 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -35.157 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: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -320.870570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.870570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.993490 (E_RNA) where: Base-Base interactions energy: -220.631 where: short stacking energy: -88.169 Base-Backbone interact. energy: -0.244 local terms energy: -100.119133 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -30.003 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: 498 Temperature: 1.350000 Total energy: -325.573174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.573174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.919462 (E_RNA) where: Base-Base interactions energy: -222.254 where: short stacking energy: -97.992 Base-Backbone interact. energy: -0.480 local terms energy: -103.185273 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -28.674 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: 499 Temperature: 0.900000 Total energy: -397.031745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.031745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.087648 (E_RNA) where: Base-Base interactions energy: -271.068 where: short stacking energy: -125.556 Base-Backbone interact. energy: -0.090 local terms energy: -125.929606 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -37.347 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: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -383.597111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.597111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.796106 (E_RNA) where: Base-Base interactions energy: -263.238 where: short stacking energy: -118.190 Base-Backbone interact. energy: -0.002 local terms energy: -120.555781 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -38.221 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: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -374.530949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.530949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.734666 (E_RNA) where: Base-Base interactions energy: -252.593 where: short stacking energy: -108.613 Base-Backbone interact. energy: -0.007 local terms energy: -122.135106 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -34.946 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: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -379.358093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.358093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.372737 (E_RNA) where: Base-Base interactions energy: -255.784 where: short stacking energy: -115.912 Base-Backbone interact. energy: -0.965 local terms energy: -122.623756 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -351.393242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.393242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.620508 (E_RNA) where: Base-Base interactions energy: -237.241 where: short stacking energy: -100.457 Base-Backbone interact. energy: -0.056 local terms energy: -114.322998 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -32.122 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: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -353.834708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.834708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.968787 (E_RNA) where: Base-Base interactions energy: -238.500 where: short stacking energy: -111.097 Base-Backbone interact. energy: -0.021 local terms energy: -115.448324 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -33.848 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: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -360.701611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.701611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.757531 (E_RNA) where: Base-Base interactions energy: -251.448 where: short stacking energy: -113.150 Base-Backbone interact. energy: -0.363 local terms energy: -108.946657 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -37.461 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: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -341.983241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.983241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.112869 (E_RNA) where: Base-Base interactions energy: -233.237 where: short stacking energy: -97.682 Base-Backbone interact. energy: -0.767 local terms energy: -108.108688 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -27.731 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: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -330.221098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.221098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.443366 (E_RNA) where: Base-Base interactions energy: -225.312 where: short stacking energy: -93.579 Base-Backbone interact. energy: -1.437 local terms energy: -103.694667 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -327.455491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.455491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.738578 (E_RNA) where: Base-Base interactions energy: -223.291 where: short stacking energy: -98.301 Base-Backbone interact. energy: -0.001 local terms energy: -104.446898 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -395.784461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.784461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.822908 (E_RNA) where: Base-Base interactions energy: -268.249 where: short stacking energy: -121.811 Base-Backbone interact. energy: -0.928 local terms energy: -126.646146 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -381.481858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.481858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.862481 (E_RNA) where: Base-Base interactions energy: -263.160 where: short stacking energy: -116.659 Base-Backbone interact. energy: -1.020 local terms energy: -117.682196 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -376.680644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.680644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.903621 (E_RNA) where: Base-Base interactions energy: -251.508 where: short stacking energy: -116.406 Base-Backbone interact. energy: -0.044 local terms energy: -125.351472 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -376.955291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.955291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.998492 (E_RNA) where: Base-Base interactions energy: -253.504 where: short stacking energy: -119.620 Base-Backbone interact. energy: -0.629 local terms energy: -122.865717 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -35.237 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: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -355.812045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.812045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.110939 (E_RNA) where: Base-Base interactions energy: -239.895 where: short stacking energy: -106.478 Base-Backbone interact. energy: -0.663 local terms energy: -115.552268 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -34.326 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: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -349.594082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.594082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.744689 (E_RNA) where: Base-Base interactions energy: -238.570 where: short stacking energy: -105.996 Base-Backbone interact. energy: -0.069 local terms energy: -111.106079 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -31.422 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: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -338.872804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.872804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.138065 (E_RNA) where: Base-Base interactions energy: -228.803 where: short stacking energy: -98.537 Base-Backbone interact. energy: 0.366 local terms energy: -110.701471 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -31.724 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: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -359.261654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.261654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.537474 (E_RNA) where: Base-Base interactions energy: -247.495 where: short stacking energy: -115.157 Base-Backbone interact. energy: -0.547 local terms energy: -111.495111 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -346.860069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.860069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.295496 (E_RNA) where: Base-Base interactions energy: -235.531 where: short stacking energy: -102.881 Base-Backbone interact. energy: -0.244 local terms energy: -111.520595 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -326.267195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.267195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.333901 (E_RNA) where: Base-Base interactions energy: -225.627 where: short stacking energy: -103.595 Base-Backbone interact. energy: -0.035 local terms energy: -100.672174 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -32.700 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: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -397.633725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.633725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.713201 (E_RNA) where: Base-Base interactions energy: -264.416 where: short stacking energy: -120.688 Base-Backbone interact. energy: -0.330 local terms energy: -132.967353 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -397.071864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.071864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.101594 (E_RNA) where: Base-Base interactions energy: -270.435 where: short stacking energy: -107.893 Base-Backbone interact. energy: -0.171 local terms energy: -126.495642 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -383.824242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.824242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.161676 (E_RNA) where: Base-Base interactions energy: -254.048 where: short stacking energy: -118.497 Base-Backbone interact. energy: -0.140 local terms energy: -129.973744 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -39.608 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: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -368.990985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.990985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.036524 (E_RNA) where: Base-Base interactions energy: -249.123 where: short stacking energy: -111.413 Base-Backbone interact. energy: -0.309 local terms energy: -119.604783 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -359.774478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.774478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.803396 (E_RNA) where: Base-Base interactions energy: -248.606 where: short stacking energy: -103.817 Base-Backbone interact. energy: -0.581 local terms energy: -110.616378 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -35.799 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: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -351.211403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.211403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.271571 (E_RNA) where: Base-Base interactions energy: -238.734 where: short stacking energy: -115.879 Base-Backbone interact. energy: -0.722 local terms energy: -111.814981 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -34.564 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: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -348.561029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.561029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.917938 (E_RNA) where: Base-Base interactions energy: -239.555 where: short stacking energy: -107.456 Base-Backbone interact. energy: -0.099 local terms energy: -109.263830 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -29.514 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: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -338.365093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.365093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.755897 (E_RNA) where: Base-Base interactions energy: -232.790 where: short stacking energy: -102.952 Base-Backbone interact. energy: -0.076 local terms energy: -105.890599 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -332.896814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.896814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.024279 (E_RNA) where: Base-Base interactions energy: -219.752 where: short stacking energy: -95.552 Base-Backbone interact. energy: -3.012 local terms energy: -110.260138 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -32.079 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: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -317.202384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.202384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.755786 (E_RNA) where: Base-Base interactions energy: -216.117 where: short stacking energy: -102.582 Base-Backbone interact. energy: -0.022 local terms energy: -102.616629 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 16597105 moves confirmed later: 18425981 all moves confirmed: 35023086 percent of confirmed moves: 4.377886 current total energy: -360.979474 recalc. total energy: -360.979474 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 16570424 moves confirmed later: 18384468 all moves confirmed: 34954892 percent of confirmed moves: 4.369362 current total energy: -327.180362 recalc. total energy: -327.180362 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 16413307 moves confirmed later: 18226718 all moves confirmed: 34640025 percent of confirmed moves: 4.330003 current total energy: -348.555981 recalc. total energy: -348.555981 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17089601 moves confirmed later: 19117364 all moves confirmed: 36206965 percent of confirmed moves: 4.525871 current total energy: -297.896782 recalc. total energy: -297.896782 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 16625417 moves confirmed later: 18473233 all moves confirmed: 35098650 percent of confirmed moves: 4.387331 current total energy: -308.986119 recalc. total energy: -308.986119 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 17365955 moves confirmed later: 19448758 all moves confirmed: 36814713 percent of confirmed moves: 4.601839 current total energy: -313.517568 recalc. total energy: -313.517568 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 16412371 moves confirmed later: 18136361 all moves confirmed: 34548732 percent of confirmed moves: 4.318592 current total energy: -304.735605 recalc. total energy: -304.735605 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 16731133 moves confirmed later: 18525685 all moves confirmed: 35256818 percent of confirmed moves: 4.407102 current total energy: -309.155259 recalc. total energy: -309.155259 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16871073 moves confirmed later: 18777907 all moves confirmed: 35648980 percent of confirmed moves: 4.456123 current total energy: -286.004053 recalc. total energy: -286.004053 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 16735096 moves confirmed later: 18607830 all moves confirmed: 35342926 percent of confirmed moves: 4.417866 current total energy: -236.695930 recalc. total energy: -236.695930 out arg RESULTS//1/RNA-3d25ed21_01 Time of doing 8000000 iterations: 3441.825 seconds